GENERAL INFO
Title:
000065152
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38637
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 N 1 O 1 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:
-1144.49134515
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2945
1.6208
-0.7785
2.9151
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.9947
-107.1633
-119.7615
-8.1000
3.9407
1.4502
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1144.49143381
Eh
Zero-point correction
0.247087
Eh
Thermal correction to Energy
0.262272
Eh
Thermal correction to Enthalpy
0.263216
Eh
Thermal correction to Gibbs Free Energy
0.204041
Eh
Sum of electronic and zero-point Energies
-1144.244347
Eh
Sum of electronic and thermal Energies
-1144.229162
Eh
Sum of electronic and thermal Enthalpies
-1144.228217
Eh
Sum of electronic and thermal Free Energies
-1144.287392
Eh
IR spectrum
Selected frequency:
.... select ....
Base
40.3007
54.7326
65.7298
77.1121
117.4195
145.4103
147.7887
209.4224
241.2484
260.2102
287.3844
304.2179
326.9875
402.0867
403.2864
414.4291
475.0295
482.2858
504.7438
532.0126
555.7058
615.0426
630.4580
649.0903
659.5198
670.8149
692.2092
706.7410
745.3202
765.4495
781.8259
793.1111
825.3939
858.5777
866.9729
895.1279
904.3846
935.2325
940.2745
964.2233
968.1440
982.4594
990.0147
997.4424
998.5773
999.7885
1019.4748
1027.9634
1082.1007
1086.9144
1091.2811
1150.0088
1168.4084
1172.8291
1177.3328
1188.2313
1202.9150
1230.4736
1253.9598
1272.4270
1281.2432
1312.3746
1316.1776
1341.5741
1379.6407
1404.1540
1433.5251
1453.0612
1455.2004
1455.4574
1463.2194
1478.5831
1589.5646
1603.1995
1609.3641
1621.7709
1646.0274
3023.9292
3043.2632
3092.0377
3123.5551
3124.9318
3131.3210
3133.3212
3142.7861
3146.1212
3151.8502
3157.4468
3165.9376
3169.8149
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3384
-1.4987
0.8890
2.9162
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.3618
-106.3079
-119.9714
7.1855
-5.1947
0.0037
Report data
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