GENERAL INFO
Title:
000067038
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38952
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 12 N 2 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:
-1233.53412519
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2620
2.4501
-1.8041
8.8044
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.0273
-118.8878
-114.6296
1.9726
7.6671
5.6195
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1233.53412813
Eh
Zero-point correction
0.215650
Eh
Thermal correction to Energy
0.234129
Eh
Thermal correction to Enthalpy
0.235073
Eh
Thermal correction to Gibbs Free Energy
0.168188
Eh
Sum of electronic and zero-point Energies
-1233.318478
Eh
Sum of electronic and thermal Energies
-1233.299999
Eh
Sum of electronic and thermal Enthalpies
-1233.299055
Eh
Sum of electronic and thermal Free Energies
-1233.365940
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.8440
35.1733
49.5540
78.7612
106.4723
129.5968
137.0522
151.2363
165.3398
170.2048
175.8440
186.4585
217.9944
257.6083
272.3408
291.9526
302.3528
322.6129
337.5014
364.0464
387.3798
439.8735
444.6805
450.7722
465.9704
532.0963
539.3314
550.9956
571.4836
587.9004
596.9397
670.5484
730.7128
754.7101
817.4565
829.1048
843.5823
890.7024
893.3323
899.1667
935.4956
962.3304
966.6035
991.2467
1003.5320
1028.3893
1033.3884
1047.8300
1048.8985
1085.4423
1116.3091
1124.2594
1158.0017
1192.9869
1211.2130
1277.1851
1302.8528
1357.0779
1381.9115
1399.9900
1404.2617
1404.7582
1405.7165
1453.0747
1457.5375
1458.4723
1473.9893
1484.8092
1574.4861
1576.5008
1603.1275
1652.6070
2979.5183
2997.8387
3017.7328
3054.2653
3070.3932
3085.3767
3100.6579
3110.2263
3153.6390
3168.7066
3195.3383
3479.7786
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
8.2302
-2.4264
1.9721
8.8042
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.1779
-119.2359
-114.8865
-2.3774
-7.1123
5.4661
Report data
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