GENERAL INFO
Title:
000057141
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36105
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 16 N 2 O 4 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:
-1312.17370106
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7130
-5.0232
0.8205
5.7677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.6713
-134.1404
-124.4470
38.5237
0.7881
-3.9496
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1312.17366851
Eh
Zero-point correction
0.276086
Eh
Thermal correction to Energy
0.296788
Eh
Thermal correction to Enthalpy
0.297732
Eh
Thermal correction to Gibbs Free Energy
0.222747
Eh
Sum of electronic and zero-point Energies
-1311.897582
Eh
Sum of electronic and thermal Energies
-1311.876881
Eh
Sum of electronic and thermal Enthalpies
-1311.875936
Eh
Sum of electronic and thermal Free Energies
-1311.950922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
9.3163
29.6650
36.3879
39.2721
55.4004
69.0835
77.5396
88.9288
98.9202
119.1945
146.4214
161.0158
183.2549
201.5294
229.5757
248.9455
262.1507
276.5119
297.5084
353.1954
370.6266
385.3014
412.9170
439.8032
445.6415
487.8489
526.7791
550.2945
562.6897
580.3190
617.6556
623.8472
629.8155
658.1788
673.2154
677.0750
723.5773
740.4042
789.8390
812.5898
829.4626
873.4310
878.6169
923.7317
939.3049
950.6664
957.7607
962.4843
980.8438
990.2441
1008.8360
1042.5864
1049.0407
1055.9317
1067.4824
1072.1779
1104.4300
1122.5030
1131.1517
1182.4504
1195.2703
1199.9978
1243.9933
1262.8008
1290.9348
1301.0619
1304.5604
1316.2443
1321.9225
1364.5407
1379.0956
1388.4548
1391.2042
1410.4752
1413.6523
1430.2645
1446.0374
1450.7080
1467.1045
1482.4610
1491.6290
1495.9502
1584.7410
1601.9497
1618.9670
1698.5329
2970.0517
2987.3559
2999.1692
3015.2928
3039.1932
3054.0258
3064.6328
3099.7003
3103.7441
3117.7190
3128.9725
3156.9465
3165.5759
3166.6448
3190.4454
3560.3823
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7122
-4.7945
1.7101
5.7678
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.0177
-135.6927
-123.5253
36.7599
-5.9235
-1.8251
Report data
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