GENERAL INFO
Title:
000060254
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37300
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 19 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:
-1033.84367412
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0631
-4.5299
-1.2589
5.1343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.5510
-113.8000
-101.3341
-12.5285
-3.4339
-5.0157
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1033.84366322
Eh
Zero-point correction
0.292550
Eh
Thermal correction to Energy
0.310196
Eh
Thermal correction to Enthalpy
0.311140
Eh
Thermal correction to Gibbs Free Energy
0.243696
Eh
Sum of electronic and zero-point Energies
-1033.551113
Eh
Sum of electronic and thermal Energies
-1033.533467
Eh
Sum of electronic and thermal Enthalpies
-1033.532523
Eh
Sum of electronic and thermal Free Energies
-1033.599967
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5603
29.5435
33.1402
51.8582
57.9709
72.8643
94.9016
109.7777
165.1524
177.2985
205.4553
211.4837
244.0410
254.7564
293.7098
301.9121
330.5811
375.1080
403.6388
434.1944
447.1797
472.6880
493.8646
528.9980
604.4720
619.1055
689.1059
698.8728
747.1673
775.2723
791.6399
795.7338
804.0788
854.3766
863.5716
914.8344
933.4407
979.0753
981.0324
987.4954
992.2508
999.6619
1031.4423
1057.1439
1065.5150
1075.3527
1076.8788
1084.8483
1085.7442
1120.3942
1142.1178
1169.8185
1174.0434
1190.0362
1207.7212
1235.6182
1266.3995
1280.0078
1288.5148
1293.2475
1314.3652
1321.4408
1361.4339
1365.2239
1378.4198
1380.4873
1387.9962
1389.2792
1431.8109
1455.0706
1463.6526
1465.9646
1470.2531
1473.9678
1479.5150
1485.9895
1486.6065
1491.5370
1578.8905
1602.4291
2861.4364
2869.8344
2924.3613
2982.8482
2984.2594
3018.5631
3021.9225
3037.3013
3062.0917
3075.5159
3077.4772
3091.0546
3091.3608
3104.6534
3129.6807
3138.3395
3149.4518
3158.3064
3170.1679
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3222
4.5787
0.0617
5.1343
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.4152
-112.2824
-99.6702
13.9088
0.3563
-0.3332
Report data
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