GENERAL INFO
Title:
000065312
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38559
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 15 N 1 S 2
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:
-1125.99924504
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4320
3.8651
-0.6400
4.1712
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.6018
-79.9068
-79.6451
4.2942
-0.6739
2.3418
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1125.99925609
Eh
Zero-point correction
0.209340
Eh
Thermal correction to Energy
0.222700
Eh
Thermal correction to Enthalpy
0.223644
Eh
Thermal correction to Gibbs Free Energy
0.168354
Eh
Sum of electronic and zero-point Energies
-1125.789916
Eh
Sum of electronic and thermal Energies
-1125.776556
Eh
Sum of electronic and thermal Enthalpies
-1125.775612
Eh
Sum of electronic and thermal Free Energies
-1125.830902
Eh
IR spectrum
Selected frequency:
.... select ....
Base
47.6693
56.8489
64.6185
83.5366
98.4593
104.0259
211.1498
222.1344
239.8517
261.3899
276.2200
285.5287
325.9341
332.8738
362.6885
405.1013
506.3182
565.2217
607.4879
741.4538
746.9797
814.9306
858.8192
869.2924
880.8409
889.1393
913.1152
986.8838
1047.0261
1050.7913
1081.6271
1103.3106
1110.4656
1158.0766
1193.2819
1239.3476
1262.7853
1292.2896
1293.0031
1298.7319
1307.0876
1349.9424
1357.4191
1393.9095
1395.9042
1424.3073
1458.9477
1472.6543
1475.2832
1478.8788
1480.4536
1484.1633
1485.9328
1502.9701
2473.8789
2977.6639
2978.4000
2985.4764
2989.4368
2996.1778
2999.4088
3038.6467
3043.0705
3058.6040
3065.7903
3079.0153
3080.6315
3082.9347
3083.4123
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3860
-3.8838
-0.6283
4.1713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.5783
-77.3332
-79.6507
3.9606
0.7888
-2.0131
Report data
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