GENERAL INFO
Title:
000065360
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38545
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 13 N 1 O 4 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:
-1027.23592771
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.4044
1.7192
1.1861
2.5169
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.9312
-76.8037
-88.9696
3.7481
-10.0667
2.4440
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1027.23594967
Eh
Zero-point correction
0.198375
Eh
Thermal correction to Energy
0.214506
Eh
Thermal correction to Enthalpy
0.215450
Eh
Thermal correction to Gibbs Free Energy
0.154968
Eh
Sum of electronic and zero-point Energies
-1027.037575
Eh
Sum of electronic and thermal Energies
-1027.021444
Eh
Sum of electronic and thermal Enthalpies
-1027.020500
Eh
Sum of electronic and thermal Free Energies
-1027.080981
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.6446
46.3448
75.8638
96.3473
123.2359
154.2010
160.1695
168.8616
196.4483
204.1135
220.8458
233.6577
278.0253
292.6323
300.2986
320.1216
328.1146
346.2708
360.5498
403.9119
465.0629
486.1433
523.3086
537.7603
563.4404
612.9123
664.6867
778.7245
788.7455
838.2157
868.8659
898.8321
916.6360
944.6754
950.1925
984.1863
993.3984
994.0026
1017.4113
1044.3808
1057.7985
1103.0921
1156.1560
1204.4347
1243.6114
1250.7848
1263.5570
1312.9734
1378.5768
1399.0449
1406.7400
1411.4613
1446.8419
1474.6301
1480.2445
1486.0498
1500.9691
1590.8124
1647.7172
2989.6892
2993.6581
3051.6968
3085.2806
3090.9827
3099.2790
3105.1106
3116.5214
3121.6254
3151.0972
3219.8625
3493.8155
3532.1646
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.5247
1.6563
-1.1264
2.5173
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.9177
-76.1937
-88.8007
-1.5945
-10.6042
-1.1031
Report data
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