GENERAL INFO
Title:
000109092
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85567
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 11 Cl 1 N 6 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:
-1951.68167832
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-10.8504
4.4569
2.7031
12.0376
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-197.9988
-168.2249
-159.2687
-31.7172
-5.1282
3.9319
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1951.68166328
Eh
Zero-point correction
0.250076
Eh
Thermal correction to Energy
0.273392
Eh
Thermal correction to Enthalpy
0.274336
Eh
Thermal correction to Gibbs Free Energy
0.191928
Eh
Sum of electronic and zero-point Energies
-1951.431587
Eh
Sum of electronic and thermal Energies
-1951.408271
Eh
Sum of electronic and thermal Enthalpies
-1951.407327
Eh
Sum of electronic and thermal Free Energies
-1951.489736
Eh
IR spectrum
Selected frequency:
.... select ....
Base
6.7346
13.4909
24.1945
27.9606
43.9519
59.1801
61.4424
99.1356
109.7206
114.2183
131.1750
163.2787
167.2840
196.2594
200.6150
211.7379
221.2608
242.6678
271.5622
305.7809
334.6444
350.4579
361.4444
371.9545
384.5424
392.5966
440.7009
445.2141
450.7071
481.7911
492.1364
525.9114
529.9921
537.0806
541.7816
576.5425
577.8220
621.0687
624.8650
637.3299
664.6515
691.7163
702.9666
730.8189
746.2044
749.6268
783.3433
810.1888
816.8223
840.6011
849.9723
873.3435
899.6241
920.0448
923.2341
929.3571
967.1902
989.8552
1006.9390
1019.2684
1029.0291
1048.9577
1056.5266
1103.1918
1113.9669
1121.0689
1144.1254
1193.7774
1205.1141
1215.1379
1236.9282
1248.5356
1258.6400
1289.3914
1304.2996
1314.8214
1332.8047
1355.4390
1366.1056
1370.8230
1379.5497
1410.7115
1427.9650
1438.4677
1445.5997
1461.8052
1464.6501
1489.4921
1529.4924
1540.9130
1558.3736
1601.3611
1622.0223
2202.5570
2965.7291
3006.9715
3025.1542
3070.5670
3159.3795
3173.6323
3173.8457
3179.5500
3184.0762
3193.6394
3490.6048
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
10.7912
-4.8068
-2.3146
12.0379
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-201.2456
-156.7974
-166.9518
-25.7015
-20.9127
-1.8494
Report data
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