GENERAL INFO
Title:
000112799
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87895
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 8 H 8 Cl 1 N 1 O 2 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:
-1372.06919785
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8045
7.3612
-0.4499
7.4187
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.6134
-93.2192
-92.6739
1.1354
-8.3597
-0.9961
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1372.06919285
Eh
Zero-point correction
0.147714
Eh
Thermal correction to Energy
0.160254
Eh
Thermal correction to Enthalpy
0.161199
Eh
Thermal correction to Gibbs Free Energy
0.106228
Eh
Sum of electronic and zero-point Energies
-1371.921479
Eh
Sum of electronic and thermal Energies
-1371.908938
Eh
Sum of electronic and thermal Enthalpies
-1371.907994
Eh
Sum of electronic and thermal Free Energies
-1371.962965
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5107
40.0196
71.3217
116.1647
124.9482
141.5077
207.5701
218.4716
255.8062
313.5296
345.8706
402.6427
429.1460
469.4881
495.2799
524.2314
604.8480
626.7513
642.9188
660.1085
685.7985
719.2631
773.1554
791.4272
862.3670
879.6228
931.9885
971.1160
997.9756
1029.7930
1041.6858
1050.4742
1096.2255
1119.6481
1144.9670
1177.7266
1184.2329
1205.3222
1257.7551
1281.9646
1305.0505
1353.0406
1379.8266
1426.5425
1430.4524
1445.8745
1455.7142
1568.0664
1597.7598
3004.7821
3052.7903
3093.5800
3133.5145
3143.5875
3164.9878
3182.2915
3188.3262
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2590
7.2573
1.5171
7.4187
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9571
-91.7933
-90.0726
5.1247
-8.0623
0.6568
Report data
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