GENERAL INFO
Title:
000059286
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37795
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 18 N 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:
-1050.89403836
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2530
-1.0381
0.2759
1.6504
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.7933
-107.2623
-112.5406
-3.6786
-0.5124
-1.2073
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1050.89402673
Eh
Zero-point correction
0.293260
Eh
Thermal correction to Energy
0.308782
Eh
Thermal correction to Enthalpy
0.309726
Eh
Thermal correction to Gibbs Free Energy
0.249546
Eh
Sum of electronic and zero-point Energies
-1050.600767
Eh
Sum of electronic and thermal Energies
-1050.585245
Eh
Sum of electronic and thermal Enthalpies
-1050.584300
Eh
Sum of electronic and thermal Free Energies
-1050.644481
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6331
42.1572
69.2017
87.8599
99.6169
126.0968
188.8729
204.7299
231.8391
242.6778
283.5882
303.0753
309.2734
353.8467
391.8435
420.9080
440.8295
447.2469
495.9038
515.1493
539.1502
546.2195
569.2148
585.4053
603.7926
621.6599
660.1788
717.5855
753.6149
785.4458
793.2157
837.8917
842.6745
860.2489
873.7233
885.0311
906.1752
907.5599
924.9922
963.5839
984.7806
989.8729
1018.3166
1035.7408
1071.5294
1079.8981
1085.4839
1103.1822
1136.6901
1156.1073
1162.6820
1170.9811
1182.1454
1189.5138
1217.0626
1225.3477
1254.3835
1263.9038
1276.3694
1286.8398
1295.4579
1327.4017
1335.9297
1341.7847
1345.8988
1350.4271
1356.3308
1376.7811
1440.2420
1444.7748
1445.5130
1455.3641
1463.9929
1464.6294
1467.6902
1471.3919
1476.5397
1533.1400
1599.2145
1609.5184
1692.4762
2925.1909
2956.5920
2963.0780
2968.1551
2980.7627
2987.1786
2988.4615
3019.9169
3023.1445
3028.5083
3040.7587
3049.0744
3057.5183
3106.1776
3115.9031
3143.5127
3184.8935
3542.3907
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2769
-1.0258
-0.2048
1.6506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.6483
-107.2194
-112.6261
4.6849
-1.4106
0.7313
Report data
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