GENERAL INFO
Title:
000140796
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87271
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 11 N 1 O 2 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:
-1273.88636497
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5207
3.7891
-1.7696
4.4499
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.0580
-81.6203
-90.0574
8.4164
-11.7302
0.1434
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1273.88635446
Eh
Zero-point correction
0.172624
Eh
Thermal correction to Energy
0.186456
Eh
Thermal correction to Enthalpy
0.187401
Eh
Thermal correction to Gibbs Free Energy
0.128782
Eh
Sum of electronic and zero-point Energies
-1273.713730
Eh
Sum of electronic and thermal Energies
-1273.699898
Eh
Sum of electronic and thermal Enthalpies
-1273.698954
Eh
Sum of electronic and thermal Free Energies
-1273.757573
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-18.8601
-11.7564
27.1194
33.2036
40.0021
83.6287
93.9682
114.2395
144.7648
154.6166
197.1562
200.9995
275.9594
280.9665
309.0388
345.5591
390.8818
399.7462
474.2180
631.4927
661.8019
676.7568
688.5783
768.8060
793.9917
824.5828
918.5649
939.3672
965.3765
984.5506
1002.5896
1068.9773
1113.9397
1122.4512
1130.9937
1150.1379
1181.9200
1216.3046
1267.3702
1285.9321
1336.4620
1343.1861
1356.7311
1423.0778
1448.7441
1453.8374
1457.4981
1462.5715
1463.3963
1467.4223
1659.0565
2216.6123
2995.1321
3003.3467
3010.0512
3011.3419
3018.1381
3068.8935
3094.0552
3114.0737
3117.3273
3132.7365
3158.9987
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4796
3.6395
-0.6408
4.4503
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.3673
-75.8400
-87.2192
7.8992
-9.0692
-1.7328
Report data
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