GENERAL INFO
Title:
000060637
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/45436
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 N 3 O 7 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:
-1512.96863121
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.4947
-0.8879
-1.5361
5.7741
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.6487
-158.4006
-139.5787
-14.6593
-1.9708
11.7746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1512.96865030
Eh
Zero-point correction
0.221346
Eh
Thermal correction to Energy
0.244191
Eh
Thermal correction to Enthalpy
0.245135
Eh
Thermal correction to Gibbs Free Energy
0.164778
Eh
Sum of electronic and zero-point Energies
-1512.747304
Eh
Sum of electronic and thermal Energies
-1512.724460
Eh
Sum of electronic and thermal Enthalpies
-1512.723516
Eh
Sum of electronic and thermal Free Energies
-1512.803872
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.1236
21.5436
31.4249
39.7762
51.0798
68.2409
75.9948
78.9287
84.9476
98.1420
107.8207
123.6694
141.9688
163.7941
191.2904
220.5626
225.5891
238.0601
245.3633
257.7661
264.6992
300.6921
329.6589
338.4794
366.3170
396.6903
410.3408
423.2477
471.1317
499.3622
505.6332
516.2519
611.4482
611.8432
648.2935
660.7328
674.9929
680.9186
718.4778
730.9997
734.1173
772.4789
782.5305
846.9912
853.0904
870.7425
897.1965
908.4590
937.4636
971.3019
979.1764
987.0829
990.1613
993.4998
1002.1376
1037.9637
1085.5434
1106.9075
1113.6269
1115.4847
1138.8487
1152.6440
1156.8826
1176.0092
1217.1968
1286.7167
1287.1823
1303.5767
1346.7741
1369.3595
1391.2915
1419.9864
1423.8451
1452.3954
1452.4760
1459.4169
1485.2338
1577.0510
1599.9471
1602.5158
1615.3914
1652.3616
3007.8474
3110.2753
3127.4976
3142.2383
3157.9411
3159.4238
3168.7372
3187.1314
3188.8819
3189.7603
3527.6194
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.3811
0.8657
1.9067
5.7742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-132.0493
-147.4925
-138.4655
24.0062
1.2277
-9.6473
Report data
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