GENERAL INFO
Title:
000110714
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88896
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 N 1 O 2 P 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:
-1808.30580160
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0060
4.3833
3.0698
5.4451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-115.6459
-129.4647
-134.6620
-10.7026
5.9158
-3.7034
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1808.30577087
Eh
Zero-point correction
0.257450
Eh
Thermal correction to Energy
0.279213
Eh
Thermal correction to Enthalpy
0.280157
Eh
Thermal correction to Gibbs Free Energy
0.201481
Eh
Sum of electronic and zero-point Energies
-1808.048321
Eh
Sum of electronic and thermal Energies
-1808.026558
Eh
Sum of electronic and thermal Enthalpies
-1808.025613
Eh
Sum of electronic and thermal Free Energies
-1808.104290
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.6692
22.5398
33.6065
37.3723
41.3178
57.4365
67.5151
73.1216
87.0510
98.2892
117.7791
145.2970
153.9087
176.9095
187.7531
226.0260
237.4751
244.4821
252.0442
280.6163
286.7990
324.2925
330.7384
390.8604
402.3891
412.2580
415.8626
458.2595
496.0880
554.9617
614.0911
624.3985
655.9107
682.9768
690.0464
703.0785
781.0656
811.9294
812.4500
813.2711
856.8112
866.5284
871.8067
933.3306
974.7862
984.2972
991.5108
1001.9051
1008.2791
1019.2766
1028.7064
1087.5135
1104.5018
1104.6012
1128.0507
1134.6146
1175.3417
1189.0383
1195.8590
1210.3116
1252.4749
1254.5778
1275.3991
1336.7359
1350.0643
1355.5742
1387.1126
1395.6398
1396.1269
1444.2767
1456.4778
1457.6533
1476.2800
1477.3939
1482.6030
1485.5354
1487.2120
1594.3771
1611.0711
2190.9883
2935.4269
2986.5650
2993.5415
2997.6830
2998.6360
3052.6396
3068.9345
3094.0097
3094.1871
3112.2328
3116.0652
3122.9031
3130.3724
3140.3467
3152.4523
3167.8096
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1550
4.4949
-3.0704
5.4456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.4505
-132.5870
-134.6061
8.7981
5.7679
2.5646
Report data
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