GENERAL INFO
Title:
000108837
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85724
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 11 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:
-1102.15874886
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.9362
3.0329
-2.8728
5.7398
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.2901
-95.8836
-97.4172
-1.6783
-15.0493
4.5340
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1102.15876369
Eh
Zero-point correction
0.189884
Eh
Thermal correction to Energy
0.206139
Eh
Thermal correction to Enthalpy
0.207083
Eh
Thermal correction to Gibbs Free Energy
0.144643
Eh
Sum of electronic and zero-point Energies
-1101.968880
Eh
Sum of electronic and thermal Energies
-1101.952625
Eh
Sum of electronic and thermal Enthalpies
-1101.951681
Eh
Sum of electronic and thermal Free Energies
-1102.014121
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.8266
31.8777
65.4145
75.9038
98.3599
111.6357
126.5346
130.8350
190.8448
206.3910
229.4555
245.7743
254.6089
271.2891
306.6739
321.3594
358.7766
383.9811
424.2084
429.3267
463.8887
493.7867
528.6276
638.7903
679.3878
687.8583
724.6200
792.6694
797.5509
798.7600
809.3057
825.4041
857.7772
908.5394
952.6022
958.4116
981.1477
1008.0405
1021.8398
1054.0388
1069.6634
1084.2269
1091.4736
1113.3092
1136.7514
1174.8327
1230.3754
1250.4093
1280.9546
1360.5418
1389.0740
1402.8917
1422.1142
1459.3675
1464.8890
1473.4223
1486.0833
1534.0168
1570.9138
1608.6257
1622.7200
2997.1587
3013.1311
3071.9147
3093.4904
3109.1222
3150.4918
3158.7435
3166.4486
3183.4285
3368.4477
3536.3601
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.9657
2.8263
3.0377
5.7396
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.1893
-95.3466
-98.3115
2.8978
-14.4082
-4.0594
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