GENERAL INFO
Title:
000124456
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90801
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 9 Cl 1 N 2 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:
-1579.54661657
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6708
2.6053
-0.0246
7.1616
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-160.5602
-107.7492
-125.0249
-3.2542
5.9124
-2.5819
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1579.54660499
Eh
Zero-point correction
0.186094
Eh
Thermal correction to Energy
0.202389
Eh
Thermal correction to Enthalpy
0.203333
Eh
Thermal correction to Gibbs Free Energy
0.137989
Eh
Sum of electronic and zero-point Energies
-1579.360511
Eh
Sum of electronic and thermal Energies
-1579.344216
Eh
Sum of electronic and thermal Enthalpies
-1579.343272
Eh
Sum of electronic and thermal Free Energies
-1579.408616
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.4676
19.6370
34.9254
50.7339
108.5022
137.5083
148.1888
158.4272
201.8252
220.2115
228.8289
268.7872
287.5433
297.7714
320.6197
369.5558
407.0151
417.6921
442.1762
480.7535
516.3016
532.3030
552.4985
570.9014
604.5759
630.9994
665.5176
696.7109
736.8549
762.8852
771.2341
798.5892
804.3203
851.9193
866.3918
888.2133
894.0062
924.1518
942.1602
952.0474
974.5268
981.5291
985.8095
1064.7005
1141.9431
1159.0024
1173.4985
1186.3065
1192.5343
1204.9515
1252.5304
1263.1291
1270.0376
1286.4190
1352.5612
1384.9294
1394.9612
1411.1174
1423.2707
1452.2637
1460.8421
1476.2325
1503.8462
1569.1563
1601.9284
1637.9016
3009.3658
3065.1763
3120.3796
3131.7279
3136.1339
3158.0128
3165.1819
3177.0331
3347.3409
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.6529
2.6334
0.3162
7.1621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.8454
-107.2972
-124.2539
-5.2967
1.8345
2.9317
Report data
This HTML file