GENERAL INFO
Title:
000068124
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40648
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:
-1063.88766510
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.7283
0.1534
-1.3025
7.8388
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.4045
-85.4941
-102.6803
-7.4344
9.7903
1.3283
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1063.88768092
Eh
Zero-point correction
0.171049
Eh
Thermal correction to Energy
0.185179
Eh
Thermal correction to Enthalpy
0.186123
Eh
Thermal correction to Gibbs Free Energy
0.129945
Eh
Sum of electronic and zero-point Energies
-1063.716632
Eh
Sum of electronic and thermal Energies
-1063.702502
Eh
Sum of electronic and thermal Enthalpies
-1063.701558
Eh
Sum of electronic and thermal Free Energies
-1063.757736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6864
70.0917
105.3066
120.8961
157.8026
163.8235
209.3300
234.7095
275.0834
292.4230
294.8555
339.6440
355.9198
376.5812
406.9353
418.9002
431.5583
436.2538
460.1375
472.5096
532.5590
586.0777
603.6180
623.2427
649.6109
733.1395
756.1204
773.5036
800.5345
832.2476
847.6739
854.7896
897.8034
923.8033
945.0272
956.7335
966.0353
976.7824
1042.8244
1050.1035
1057.6487
1134.1772
1163.9313
1206.3172
1239.6867
1273.5292
1303.7589
1345.2491
1421.8407
1424.4798
1448.6569
1466.8922
1517.4336
1578.0331
1601.5441
1641.8748
1650.7712
3120.9255
3127.5775
3137.9296
3146.2648
3148.6231
3175.3983
3479.5084
3563.8999
3703.2023
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.7069
0.0266
1.4315
7.8388
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-74.9302
-85.2453
-103.0060
6.8801
9.0271
-1.5165
Report data
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