GENERAL INFO
Title:
000063761
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40430
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 14 N 2 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:
-1199.77445993
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4334
-2.9305
-0.0719
2.9632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.5642
-121.6470
-119.5120
-2.0168
-0.2267
0.3310
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1199.77445841
Eh
Zero-point correction
0.260347
Eh
Thermal correction to Energy
0.278025
Eh
Thermal correction to Enthalpy
0.278969
Eh
Thermal correction to Gibbs Free Energy
0.212424
Eh
Sum of electronic and zero-point Energies
-1199.514111
Eh
Sum of electronic and thermal Energies
-1199.496433
Eh
Sum of electronic and thermal Enthalpies
-1199.495489
Eh
Sum of electronic and thermal Free Energies
-1199.562035
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.0347
36.3421
40.8486
58.9194
70.7391
88.9951
98.4253
131.5867
163.7591
214.1866
232.1884
235.3108
262.5350
275.9755
283.9641
324.7093
395.1547
404.0925
405.3714
459.7713
488.3692
517.0906
532.1755
547.4387
583.3698
611.5162
613.8082
637.6011
639.4239
683.8813
687.4616
696.1211
756.5791
777.1728
780.3386
791.6938
803.4686
844.0865
862.7032
893.6795
914.6712
929.1408
974.7383
977.7909
990.1131
994.6560
998.0341
1000.7053
1012.8736
1023.2685
1045.6084
1051.9841
1069.8617
1078.1850
1099.5047
1157.2358
1173.4912
1177.3551
1185.5646
1209.5014
1230.1044
1236.5129
1270.5519
1281.5748
1292.0557
1308.6971
1382.5424
1388.0853
1399.5985
1438.3736
1445.6410
1448.1239
1457.8487
1472.3662
1478.1198
1482.3304
1520.0394
1562.8343
1599.1502
1607.9211
1612.6345
1623.7115
2987.6215
3052.9711
3081.7642
3085.9278
3132.2329
3133.4263
3134.1880
3142.4198
3148.8750
3153.7096
3163.0922
3163.5819
3173.1771
3173.3215
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4526
2.9285
0.0071
2.9632
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-101.7440
-122.6429
-119.5326
-2.7349
-0.0219
-0.0478
Report data
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