GENERAL INFO
Title:
000066523
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39374
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 8 O 5 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:
-1158.88817806
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.6018
-2.8931
1.2335
7.3127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.4166
-94.3039
-106.1580
-8.0646
-7.7806
-3.2290
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1158.88817798
Eh
Zero-point correction
0.162571
Eh
Thermal correction to Energy
0.177205
Eh
Thermal correction to Enthalpy
0.178149
Eh
Thermal correction to Gibbs Free Energy
0.121311
Eh
Sum of electronic and zero-point Energies
-1158.725607
Eh
Sum of electronic and thermal Energies
-1158.710973
Eh
Sum of electronic and thermal Enthalpies
-1158.710029
Eh
Sum of electronic and thermal Free Energies
-1158.766867
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.7247
63.2068
109.1942
138.7433
157.9928
171.2728
190.9838
228.1445
246.2399
252.4114
299.1165
316.7838
331.8026
349.8797
369.2089
392.2673
415.7044
459.8559
470.6094
492.5717
502.7155
538.1891
561.2196
585.6248
634.2618
639.2130
666.0310
744.4562
758.0104
770.4762
801.7053
815.9832
832.5364
849.7433
879.4967
956.2003
972.5828
976.8988
1006.7661
1036.7222
1044.7514
1098.2689
1135.0338
1158.3461
1190.3102
1212.4322
1239.0556
1277.4073
1331.9688
1378.2881
1397.6640
1440.1924
1447.1274
1452.3975
1523.7309
1579.7380
1617.8175
1640.3582
3129.6592
3156.7257
3159.0349
3182.3865
3188.6554
3255.8644
3478.2100
3619.6175
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.5496
2.9717
1.3214
7.3126
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.2353
-93.8505
-106.7464
-8.7320
7.5383
3.0239
Report data
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