GENERAL INFO
Title:
000058414
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35359
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 16 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:
-858.445550147
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1149
-1.9476
-0.7283
3.7451
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.8962
-72.8531
-76.5041
-1.2882
5.5963
-0.4020
JOB
|
Energies
Energy
Value
Units
SCF Done:
-858.445531112
Eh
Zero-point correction
0.227039
Eh
Thermal correction to Energy
0.241637
Eh
Thermal correction to Enthalpy
0.242581
Eh
Thermal correction to Gibbs Free Energy
0.186006
Eh
Sum of electronic and zero-point Energies
-858.218493
Eh
Sum of electronic and thermal Energies
-858.203894
Eh
Sum of electronic and thermal Enthalpies
-858.202950
Eh
Sum of electronic and thermal Free Energies
-858.259525
Eh
IR spectrum
Selected frequency:
.... select ....
Base
38.3264
63.1792
85.2372
95.2567
137.4470
180.4472
191.6548
199.8708
211.6951
229.3719
238.4207
252.5633
275.2132
282.9283
319.3713
360.8783
394.4157
413.2225
478.1281
493.6188
501.2064
590.2085
630.7473
669.3285
768.4274
858.4752
871.8794
878.8262
908.3911
922.7721
943.5513
986.8426
1024.6776
1093.1694
1111.4637
1122.0392
1143.7497
1156.0091
1182.4886
1197.4986
1263.7591
1285.4140
1314.2352
1316.5201
1356.8618
1370.7833
1373.8762
1379.6649
1388.8510
1401.8119
1456.0178
1467.4247
1470.4400
1477.5651
1481.6121
1486.6263
1499.5218
1639.7469
1644.7902
2465.8707
2911.3220
2987.9726
2988.5208
2991.5055
3012.2223
3025.5163
3033.2983
3079.1877
3083.8801
3085.0367
3103.0826
3107.8652
3113.5316
3481.4616
3609.6132
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.7927
-2.3739
-0.7682
3.7450
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.4605
-72.2700
-76.5408
-1.5054
5.5367
0.7016
Report data
This HTML file