25. 18 8 0.00 0.00 0.00 0.01 0.06 -0.01 0.00 0.00 0.00
19 1 0.00 -0.02 0.00 -0.17 -0.96 0.20 0.00 -0.01 0.00
20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.02
21 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.28 0.90 -0.34
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 hasatomic number 6 and mass 12.00000
Atom 2 hasatomic number 8 and mass 15.99491
Atom 3 hasatomic number 6 and mass 12.00000
Atom 4 hasatomic number 6 and mass 12.00000
Atom 5 hasatomic number 6 and mass 12.00000
Atom 6 hasatomic number 6 and mass 12.00000
Atom 7 hasatomic number 6 and mass 12.00000
Atom 8 hasatomic number 6 and mass 12.00000
Atom 9 hasatomic number 6 and mass 12.00000
Atom 10 hasatomic number 1 and mass 1.00783
Atom 11 hasatomic number 6 and mass 12.00000
Atom 12 hasatomic number 6 and mass 12.00000
Atom 13 hasatomic number 1 and mass 1.00783
Atom 14 hasatomic number 8 and mass 15.99491
Atom 15 hasatomic number 1 and mass 1.00783
Atom 16 hasatomic number 6 and mass 12.00000
26. Atom 17 hasatomic number 1 and mass 1.00783
Atom 18 hasatomic number 8 and mass 15.99491
Atom 19 hasatomic number 1 and mass 1.00783
Atom 20 hasatomic number 8 and mass 15.99491
Atom 21 hasatomic number 1 and mass 1.00783
Molecularmass: 202.02661 amu.
Principal axesandmomentsof inertiainatomicunits:
1 2 3
Eigenvalues -- 2047.116762843.129854359.68466
X 0.99990 0.01391 0.00241
Y -0.01390 0.99988 -0.00667
Z -0.00250 0.00664 0.99997
This molecule isanasymmetrictop.
Rotational symmetrynumber 1.
Warning -- assumptionof classical behaviorforrotation
may cause significanterror
Rotational temperatures(Kelvin) 0.04231 0.03046 0.01987
Rotational constants(GHZ): 0.88160 0.63477 0.41396
Zero-pointvibrational energy 385897.3 (Joules/Mol)
92.23166 (Kcal/Mol)
Warning -- explicitconsiderationof 22 degreesof freedomas
vibrationsmaycause significanterror
Vibrational temperatures: 66.82 129.89 149.62 224.35 256.75
(Kelvin) 292.05 314.88 383.97 400.93 484.85
506.94 542.40 564.68 601.50 656.55
27. 678.24 708.13 728.91 740.90 777.91
822.02 856.14 911.14 979.69 1000.20
1100.89 1144.64 1160.11 1222.68 1320.30
1351.52 1526.50 1589.92 1649.50 1683.32
1778.30 1843.59 1876.46 1914.13 1968.56
2046.57 2057.73 2067.28 2136.50 2143.29
2175.22 2214.29 2267.14 2291.36 2485.72
2560.74 4680.78 4707.14 4821.71 5688.03
5749.81 5822.25
Zero-pointcorrection= 0.146981 (Hartree/Particle)
Thermal correctionto Energy= 0.159724
Thermal correctionto Enthalpy= 0.160669
Thermal correctionto GibbsFree Energy= 0.107136
Sum of electronicandzero-pointEnergies= -718.795176
Sum of electronicandthermal Energies= -718.782432
Sum of electronicandthermal Enthalpies= -718.781488
Sum of electronicandthermal Free Energies= -718.835021
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 100.229 48.707 112.669
Electronic 0.000 0.000 2.183
Translational 0.889 2.981 41.814
Rotational 0.889 2.981 31.607