GENERAL INFO
Title:
000065963
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39737
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 13 N 1 O 3 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:
-1388.32757158
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1793
1.4135
-1.9288
2.6663
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.3862
-106.5322
-104.9970
-0.6392
8.0602
-1.9316
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1388.32758470
Eh
Zero-point correction
0.207718
Eh
Thermal correction to Energy
0.223069
Eh
Thermal correction to Enthalpy
0.224013
Eh
Thermal correction to Gibbs Free Energy
0.165759
Eh
Sum of electronic and zero-point Energies
-1388.119867
Eh
Sum of electronic and thermal Energies
-1388.104516
Eh
Sum of electronic and thermal Enthalpies
-1388.103572
Eh
Sum of electronic and thermal Free Energies
-1388.161826
Eh
IR spectrum
Selected frequency:
.... select ....
Base
58.3174
67.4117
80.5933
116.9199
121.8511
157.4348
172.3448
201.6435
209.1574
228.4429
243.9502
256.2141
294.9835
315.2459
319.6224
342.1766
396.8734
401.3421
419.9183
463.6006
523.3400
542.8610
560.0665
596.0292
617.6908
642.4947
666.0699
713.7179
741.1523
786.7650
819.7180
849.7289
893.4909
920.2175
940.2061
950.0053
994.3795
1005.3350
1050.5553
1100.6491
1121.9583
1164.5543
1167.8769
1200.0974
1204.2990
1222.7841
1248.9628
1257.8265
1284.3326
1298.6141
1348.6658
1380.8468
1397.2207
1413.3395
1422.7036
1458.1539
1461.1649
1471.1694
1483.4325
1488.6869
1602.7936
1658.9714
2977.4539
2988.9248
3010.3876
3014.4630
3043.7465
3069.4336
3083.9160
3087.1281
3088.4387
3101.8071
3126.7381
3520.9983
3523.0990
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1758
-1.6034
-1.7773
2.6669
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.1144
-105.0890
-105.8609
-1.4620
-7.5575
2.5631
Report data
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