GENERAL INFO
Title:
000081350
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/50040
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 10 O 1 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:
-935.754649166
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2624
4.3834
0.7756
4.6270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.0240
-90.9325
-91.4415
-6.0561
0.7920
-2.0447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-935.754622431
Eh
Zero-point correction
0.181307
Eh
Thermal correction to Energy
0.193048
Eh
Thermal correction to Enthalpy
0.193993
Eh
Thermal correction to Gibbs Free Energy
0.142256
Eh
Sum of electronic and zero-point Energies
-935.573316
Eh
Sum of electronic and thermal Energies
-935.561574
Eh
Sum of electronic and thermal Enthalpies
-935.560630
Eh
Sum of electronic and thermal Free Energies
-935.612366
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-20.7762
43.7037
56.9376
80.8729
124.7538
175.9104
204.4416
237.2218
279.7003
341.7222
376.5639
408.6137
440.8614
468.6921
516.6519
567.1737
595.1714
632.5609
658.5555
689.4403
698.8092
719.8787
747.0340
773.3979
813.2199
840.5395
846.9217
857.9992
865.6935
922.2344
969.7677
986.1452
989.2820
1012.3278
1046.0804
1053.2012
1084.1811
1124.5314
1133.3466
1194.1607
1221.4166
1225.9720
1289.5888
1308.6346
1340.1648
1369.0352
1397.4689
1409.0600
1455.4051
1468.4422
1473.4353
1500.4387
1513.8086
1534.4655
1577.3620
1619.1115
2978.2120
3060.3032
3091.5419
3124.2781
3129.3038
3153.7225
3161.6540
3175.6638
3194.1952
3233.5248
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4874
-4.3306
0.6655
4.6270
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.9427
-89.9857
-91.3298
-6.0569
-0.7627
1.8524
Report data
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