GENERAL INFO
Title:
000054102
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34986
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 23 N 3 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:
-1373.95998956
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7227
3.9527
-1.1934
4.1917
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-135.2367
-152.4340
-141.4783
5.8086
6.0292
9.8826
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1373.95998021
Eh
Zero-point correction
0.382551
Eh
Thermal correction to Energy
0.406281
Eh
Thermal correction to Enthalpy
0.407225
Eh
Thermal correction to Gibbs Free Energy
0.327822
Eh
Sum of electronic and zero-point Energies
-1373.577429
Eh
Sum of electronic and thermal Energies
-1373.553699
Eh
Sum of electronic and thermal Enthalpies
-1373.552755
Eh
Sum of electronic and thermal Free Energies
-1373.632158
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4036
29.5189
34.4901
36.9589
48.7149
69.9255
93.1916
99.7863
119.2351
131.2839
144.4615
173.4738
190.1882
213.3666
217.4569
227.0724
234.6436
247.5204
253.6742
278.1571
313.6540
317.2420
325.8031
350.6889
357.1795
372.8113
385.3804
405.3782
414.5323
433.0835
434.9352
456.4694
478.6281
516.0116
547.4473
572.2554
591.9508
597.5244
609.3415
653.9797
671.4614
673.0178
697.3749
719.8036
757.3313
766.0232
775.4240
783.3926
803.8804
819.7697
853.8829
864.9604
867.8172
904.7261
930.6803
953.7245
967.0456
983.3056
985.2008
991.7826
1027.5604
1036.6509
1043.0351
1055.4114
1058.3528
1061.4077
1088.4195
1093.0146
1102.4992
1114.2328
1127.7534
1136.4202
1152.2746
1160.7339
1177.9413
1182.5774
1243.7618
1254.5089
1265.0941
1268.6439
1271.7383
1292.4826
1298.5864
1310.5029
1323.9341
1348.0131
1360.4898
1371.5695
1379.0570
1385.4920
1399.1690
1420.1841
1436.0703
1438.8508
1444.2825
1446.6649
1453.7374
1462.2172
1463.5209
1469.6794
1472.5581
1474.8031
1475.6325
1483.5864
1486.0825
1496.9218
1502.6726
1542.1558
1573.3665
1586.4063
1594.5410
1610.4452
2847.8376
2856.3692
2876.7015
2928.4962
3007.3267
3017.7682
3019.6428
3046.9223
3048.9572
3062.6713
3075.3895
3082.0641
3104.4248
3119.7308
3124.8578
3130.9166
3133.7137
3141.6667
3149.3926
3150.5569
3162.5647
3167.8966
3172.5497
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.6497
-1.2173
1.6625
4.1912
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.8079
-133.3767
-144.1689
3.3940
9.9332
6.6701
Report data
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