GENERAL INFO
Title:
000110922
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88759
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 16 S 1
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-788.085985809
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0066
1.6729
1.1497
2.0299
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.7996
-76.9764
-75.7382
-2.6778
-0.4065
-2.1147
JOB
|
Energies
Energy
Value
Units
SCF Done:
-788.086206678
Eh
Zero-point correction
0.234300
Eh
Thermal correction to Energy
0.245559
Eh
Thermal correction to Enthalpy
0.246503
Eh
Thermal correction to Gibbs Free Energy
0.198490
Eh
Sum of electronic and zero-point Energies
-787.851906
Eh
Sum of electronic and thermal Energies
-787.840648
Eh
Sum of electronic and thermal Enthalpies
-787.839704
Eh
Sum of electronic and thermal Free Energies
-787.887717
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.2164
147.1267
171.4828
223.9574
245.2923
261.9933
282.6076
292.0071
317.3245
331.7942
353.4641
391.3199
412.7728
432.1085
494.7410
526.3414
539.4022
579.7547
659.5720
713.9524
777.6569
804.2880
858.1558
896.3924
905.7083
932.7510
938.8800
955.0213
997.3402
1006.9427
1021.7517
1043.2562
1055.2128
1096.1354
1105.9988
1143.1714
1144.8081
1161.8872
1177.9595
1191.4543
1234.7016
1241.3715
1294.1655
1311.6440
1314.5792
1345.9317
1355.9897
1376.9279
1390.4154
1393.3443
1450.9978
1453.4545
1461.1938
1466.2298
1467.5456
1469.6783
1474.8401
1491.7243
1684.5110
2948.5038
2959.5134
2965.8123
2970.6226
2989.1327
3005.3637
3013.6247
3032.6294
3057.9454
3060.4148
3066.4131
3069.4940
3080.2207
3089.2061
3099.4583
3101.3986
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0039
1.8380
0.8621
2.0302
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8127
-77.0377
-75.0057
-2.5943
0.0760
-1.5625
Report data
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