GENERAL INFO
Title:
000067004
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38960
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 1 O 3 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:
-1063.87008808
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.4257
-0.2382
2.7830
6.1024
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.3125
-92.0981
-100.0314
2.7358
-14.8083
-2.0617
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1063.87008298
Eh
Zero-point correction
0.170356
Eh
Thermal correction to Energy
0.184625
Eh
Thermal correction to Enthalpy
0.185569
Eh
Thermal correction to Gibbs Free Energy
0.128946
Eh
Sum of electronic and zero-point Energies
-1063.699727
Eh
Sum of electronic and thermal Energies
-1063.685458
Eh
Sum of electronic and thermal Enthalpies
-1063.684514
Eh
Sum of electronic and thermal Free Energies
-1063.741137
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.2479
69.2298
110.3203
114.1774
114.7920
170.8775
207.1827
222.7497
250.6699
256.3588
284.7101
289.3196
308.4922
336.5191
412.1099
430.2646
464.4316
477.0306
503.5331
519.8000
537.0793
587.9373
590.2973
643.0634
718.8225
751.4355
779.2792
786.7331
794.7089
827.9918
854.4036
873.1502
883.3846
908.9767
910.7746
958.6029
994.6283
1026.1118
1050.4833
1074.0203
1084.0385
1137.3024
1151.8042
1184.5451
1218.7141
1263.1510
1279.1191
1359.3107
1406.5089
1425.9432
1440.4319
1442.3088
1520.4151
1534.2747
1596.1882
1597.7246
1632.5876
3096.2803
3134.7492
3149.6631
3157.2871
3169.0527
3178.7324
3367.6170
3535.7093
3590.6735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3594
-0.3610
2.8958
6.1024
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-80.8782
-92.3912
-100.7548
1.9606
-13.8998
-1.6618
Report data
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