GENERAL INFO
Title:
000063862
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40355
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 16 N 4 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:
-1499.67188817
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8239
1.5916
-0.4666
1.8519
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.1660
-159.7047
-153.4689
-14.8174
6.1340
-3.5020
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1499.67183342
Eh
Zero-point correction
0.315241
Eh
Thermal correction to Energy
0.337521
Eh
Thermal correction to Enthalpy
0.338465
Eh
Thermal correction to Gibbs Free Energy
0.261529
Eh
Sum of electronic and zero-point Energies
-1499.356592
Eh
Sum of electronic and thermal Energies
-1499.334312
Eh
Sum of electronic and thermal Enthalpies
-1499.333368
Eh
Sum of electronic and thermal Free Energies
-1499.410305
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1975
22.9516
37.7264
44.9071
58.3231
74.4487
80.5541
98.0916
115.4137
117.6760
136.9511
162.1116
167.4886
222.7174
241.1992
246.5866
253.9888
293.0212
300.8301
328.9909
339.9550
422.0194
423.8022
439.9326
447.4541
462.8178
473.1613
489.5282
493.0602
523.2554
530.5342
537.8575
559.5345
573.2434
588.7242
595.0680
601.2612
613.1749
640.1188
685.2625
696.9247
721.7195
730.3901
753.0242
762.7395
770.5786
784.9967
796.9691
825.7840
842.2922
861.6243
882.8212
884.8391
899.7583
901.7894
937.6959
945.6657
975.8219
979.7345
981.1804
982.8924
1004.8555
1025.2713
1041.2883
1044.6327
1056.7926
1094.8164
1106.4413
1125.8131
1148.0515
1158.3381
1167.6177
1172.4140
1194.0653
1210.5231
1226.1042
1230.7980
1241.1728
1279.5149
1280.6173
1290.3106
1295.0559
1369.7897
1370.7670
1380.2092
1391.3822
1402.4096
1408.4586
1426.1557
1428.0211
1445.0859
1451.1538
1457.9519
1461.7575
1477.6716
1481.9384
1556.2372
1566.7043
1581.8759
1603.4870
1610.5551
1619.5255
1638.5701
1686.8731
2981.5459
3029.2602
3049.2275
3060.8669
3088.5345
3096.6741
3122.5532
3126.8917
3130.7242
3137.0217
3145.0291
3150.6563
3157.2442
3164.2147
3165.6570
3175.6631
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6301
-1.6896
-0.4191
1.8513
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.2907
-162.4361
-153.4115
-12.9258
-6.6289
3.0856
Report data
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