GENERAL INFO
Title:
000059853
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37480
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 N 2 O 3 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:
-1118.14634178
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3170
-2.5803
-0.0954
2.8986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.7381
-104.5958
-101.2697
5.4820
0.2985
-0.1622
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1118.14634048
Eh
Zero-point correction
0.166211
Eh
Thermal correction to Energy
0.180892
Eh
Thermal correction to Enthalpy
0.181836
Eh
Thermal correction to Gibbs Free Energy
0.121892
Eh
Sum of electronic and zero-point Energies
-1117.980129
Eh
Sum of electronic and thermal Energies
-1117.965449
Eh
Sum of electronic and thermal Enthalpies
-1117.964505
Eh
Sum of electronic and thermal Free Energies
-1118.024449
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.6082
31.2909
39.6940
70.4895
72.8807
127.1151
186.0526
191.5370
212.5564
229.4580
292.7720
323.9328
368.8981
390.9878
431.7013
438.9329
451.3545
498.7810
512.2686
558.4342
569.2126
593.6340
605.4741
637.7228
669.8232
713.9236
735.9228
747.1365
774.6171
783.4389
830.6732
863.5058
874.3547
928.8540
968.0316
992.0853
1027.4777
1045.4972
1046.1430
1099.9605
1124.1876
1151.4993
1212.8201
1258.0458
1289.2021
1334.4995
1362.3903
1397.9759
1410.3759
1453.4242
1468.2741
1478.2837
1491.0625
1556.5361
1579.8581
1613.2509
1623.5458
1655.2398
2978.3821
3056.5282
3087.3954
3132.8319
3147.3706
3173.3072
3448.3401
3512.4130
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.3592
-2.5601
0.0031
2.8986
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.8315
-105.1399
-101.2623
6.2424
0.0518
-0.0378
Report data
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