GENERAL INFO
Title:
000114775
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90063
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 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:
-1083.72890676
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.5415
-2.2105
-2.1412
9.0791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.8916
-83.4400
-99.3576
-7.0384
-11.7400
-0.9518
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1083.72890526
Eh
Zero-point correction
0.157046
Eh
Thermal correction to Energy
0.171286
Eh
Thermal correction to Enthalpy
0.172230
Eh
Thermal correction to Gibbs Free Energy
0.113775
Eh
Sum of electronic and zero-point Energies
-1083.571859
Eh
Sum of electronic and thermal Energies
-1083.557619
Eh
Sum of electronic and thermal Enthalpies
-1083.556675
Eh
Sum of electronic and thermal Free Energies
-1083.615130
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.1544
31.6025
46.5792
99.0022
110.8003
132.8984
174.2270
197.6069
253.4588
281.3013
291.7617
313.0336
355.9427
384.0383
420.2472
457.6418
465.0045
474.7717
518.2698
537.4098
547.3593
574.8002
655.1975
707.1727
746.2847
778.3752
780.4167
820.1953
827.0720
875.2010
897.4014
912.1663
925.4774
978.4817
991.9908
1008.1408
1020.7737
1055.8799
1080.3403
1087.2882
1140.6172
1172.5845
1184.8781
1235.1591
1251.1227
1291.9326
1356.6920
1401.3877
1419.4123
1433.3554
1441.0151
1510.0714
1542.2029
1568.4750
1611.4523
3132.7090
3134.6971
3146.2125
3159.1235
3162.3143
3174.6720
3182.0287
3447.5283
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-8.6912
2.0178
1.6796
9.0791
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.2827
-82.7996
-98.0867
5.1739
10.1104
-0.4993
Report data
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