GENERAL INFO
Title:
000064412
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40036
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 5 H 9 N 3 O 4 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:
-1455.88183800
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5133
0.0038
2.3070
2.3634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.5055
-99.5043
-91.8333
0.0085
4.8463
0.0126
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1455.88183639
Eh
Zero-point correction
0.158180
Eh
Thermal correction to Energy
0.171206
Eh
Thermal correction to Enthalpy
0.172150
Eh
Thermal correction to Gibbs Free Energy
0.120279
Eh
Sum of electronic and zero-point Energies
-1455.723656
Eh
Sum of electronic and thermal Energies
-1455.710631
Eh
Sum of electronic and thermal Enthalpies
-1455.709686
Eh
Sum of electronic and thermal Free Energies
-1455.761557
Eh
IR spectrum
Selected frequency:
.... select ....
Base
116.3103
118.9348
159.8632
190.7161
193.7506
226.9983
228.8816
279.7679
307.7581
320.9919
325.1450
362.1340
369.8799
382.3069
395.1707
402.3170
423.7845
438.0376
449.2864
476.9692
498.7434
567.8885
627.4682
725.6347
754.4462
790.6829
794.0539
821.6471
837.2574
861.2264
889.9072
925.4260
962.8540
976.9601
985.4501
994.5849
1040.1629
1070.8545
1083.5058
1107.1631
1150.1614
1201.6870
1245.8318
1271.4837
1278.6324
1308.5148
1324.7678
1329.8366
1338.0005
1348.2961
1404.0596
1412.5123
1418.5582
1427.9005
3006.0435
3006.8713
3027.9142
3029.7166
3069.6079
3070.6919
3075.7522
3100.0354
3101.3924
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5007
-0.0001
2.3098
2.3634
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-131.5698
-99.5043
-91.7738
0.0001
-4.6016
-0.0004
Report data
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