GENERAL INFO
Title:
000289661
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183220
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C15H13NS2
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:
-1429.26535545
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0452
2.0058
-3.8823
4.4931
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-107.0019
-117.6115
-124.8003
3.5087
1.5667
6.6273
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1429.26538342
Eh
Zero-point correction
0.236963
Eh
Thermal correction to Energy
0.252966
Eh
Thermal correction to Enthalpy
0.253910
Eh
Thermal correction to Gibbs Free Energy
0.192650
Eh
Sum of electronic and zero-point Energies
-1429.028421
Eh
Sum of electronic and thermal Energies
-1429.012418
Eh
Sum of electronic and thermal Enthalpies
-1429.011473
Eh
Sum of electronic and thermal Free Energies
-1429.072734
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.4746
52.7981
55.0575
89.7349
106.1788
130.1036
142.8265
156.6571
194.2391
227.9712
245.4109
269.0639
287.6206
307.6586
377.6471
400.7533
422.5901
433.1707
454.3462
500.5295
525.7748
572.1301
582.3407
599.0120
611.2587
623.1056
662.5484
731.0408
735.2009
750.2919
762.7784
780.2941
782.7332
801.8865
866.7711
873.9026
879.0290
946.4091
950.6699
979.6129
982.4986
982.8358
991.0033
995.1232
1021.4158
1031.0546
1034.4660
1062.9615
1091.7221
1119.3989
1158.9405
1170.0439
1174.4498
1208.3618
1237.4406
1246.7111
1267.3345
1298.5326
1308.1517
1328.1950
1396.5832
1397.0308
1407.8186
1438.8914
1443.9213
1455.0051
1464.1078
1469.0826
1480.5225
1485.9049
1589.4875
1594.0196
1606.9017
1629.5841
2987.5099
3036.5622
3079.9566
3090.9577
3120.0827
3131.9180
3132.9033
3142.2766
3144.8010
3156.5085
3162.9831
3169.4554
3180.6504
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6984
3.0954
3.1814
4.4934
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-109.9778
-113.9980
-123.1716
6.0890
1.5661
-5.3323
Report data
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