GENERAL INFO
Title:
000057544
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35861
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 14 O 2 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:
-1221.00036754
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2149
0.3343
0.0908
0.4077
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.3552
-87.1674
-81.8199
-11.7061
3.5684
0.7306
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1221.00038519
Eh
Zero-point correction
0.196684
Eh
Thermal correction to Energy
0.210703
Eh
Thermal correction to Enthalpy
0.211647
Eh
Thermal correction to Gibbs Free Energy
0.153465
Eh
Sum of electronic and zero-point Energies
-1220.803702
Eh
Sum of electronic and thermal Energies
-1220.789682
Eh
Sum of electronic and thermal Enthalpies
-1220.788738
Eh
Sum of electronic and thermal Free Energies
-1220.846920
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-36.8494
21.8739
39.1708
53.0432
81.1364
101.2674
132.7872
139.2778
173.2119
207.0101
220.1906
226.8812
301.6522
320.5178
326.4968
353.9093
411.7823
505.4688
545.5490
599.0207
678.8615
701.0645
734.9637
774.9681
836.1336
864.5981
867.4452
887.0598
923.9951
944.9352
987.8826
1045.3393
1052.0251
1098.3530
1100.7742
1104.8309
1132.0199
1163.3237
1214.1917
1217.3212
1244.1587
1268.2856
1282.8950
1287.1425
1311.0665
1349.0756
1363.5318
1393.3212
1434.0398
1439.3187
1459.1145
1472.3409
1478.4387
1485.0408
1648.6891
2404.7512
2441.7924
2973.9541
2986.6164
2997.3943
3004.1112
3027.4542
3029.5295
3050.6878
3055.6401
3077.5822
3077.9838
3082.8723
3116.9352
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1965
0.2994
0.1949
0.4077
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.3840
-85.8916
-81.9552
-12.4753
-0.3635
-0.8445
Report data
This HTML file