GENERAL INFO
Title:
000066625
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39306
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 Cl 1 N 2 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:
-1653.64801851
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8078
1.7199
2.1759
6.4361
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7490
-120.8571
-120.7908
-14.4098
-6.9372
-9.0472
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1653.64794417
Eh
Zero-point correction
0.178374
Eh
Thermal correction to Energy
0.196587
Eh
Thermal correction to Enthalpy
0.197532
Eh
Thermal correction to Gibbs Free Energy
0.130332
Eh
Sum of electronic and zero-point Energies
-1653.469570
Eh
Sum of electronic and thermal Energies
-1653.451357
Eh
Sum of electronic and thermal Enthalpies
-1653.450413
Eh
Sum of electronic and thermal Free Energies
-1653.517612
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3032
29.4798
58.0125
71.5287
79.7888
116.4283
134.5762
145.8598
149.3668
170.1227
198.4433
202.8029
237.4791
246.3328
281.1275
289.7251
316.6526
335.4442
352.0895
359.5208
394.6215
435.4442
441.7102
459.6233
506.1843
538.1246
546.5194
570.1903
589.9265
613.6418
647.0365
706.8859
730.6115
775.6313
820.9964
836.8939
885.9094
893.1085
901.3995
950.6183
960.3290
971.0732
992.5622
1028.9487
1034.1052
1035.2536
1050.5708
1075.9957
1124.9114
1132.8280
1153.9845
1193.6091
1252.9848
1298.6679
1350.5950
1368.3569
1399.7028
1403.4239
1412.9606
1452.4720
1459.0313
1472.0782
1556.4621
1576.1923
1601.8318
1658.8802
2979.9579
3018.3931
3054.6480
3071.8418
3112.1538
3166.8038
3172.6089
3184.0156
3479.9237
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7530
1.0691
2.6805
6.4362
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.1057
-117.1690
-123.9081
-14.4457
-7.8462
-9.2942
Report data
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