GENERAL INFO
Title:
000066620
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39287
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 10 N 2 O 3 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:
-1005.01391805
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7110
2.7490
0.9381
7.3127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8351
-74.1239
-91.5074
0.4507
6.8873
-3.1208
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1005.01391942
Eh
Zero-point correction
0.169729
Eh
Thermal correction to Energy
0.183856
Eh
Thermal correction to Enthalpy
0.184800
Eh
Thermal correction to Gibbs Free Energy
0.129854
Eh
Sum of electronic and zero-point Energies
-1004.844190
Eh
Sum of electronic and thermal Energies
-1004.830063
Eh
Sum of electronic and thermal Enthalpies
-1004.829119
Eh
Sum of electronic and thermal Free Energies
-1004.884065
Eh
IR spectrum
Selected frequency:
.... select ....
Base
44.8318
77.0942
125.0081
158.8431
171.7359
181.3973
202.2251
241.2206
259.5284
270.6208
304.5461
312.1939
332.1975
339.0289
358.7429
407.4281
410.6512
436.1866
454.3886
460.6892
468.1302
531.6566
548.3273
611.3058
673.8200
690.6181
731.7393
746.1410
772.1862
810.8740
868.0572
897.7475
939.1351
969.9649
1007.6930
1035.1198
1041.6845
1048.1280
1108.3306
1192.3633
1254.1003
1282.1323
1332.9297
1398.9795
1413.7019
1472.1327
1475.3112
1488.6981
1525.8134
1559.1224
1635.1114
1647.7577
1651.7001
2952.7687
3019.0851
3089.5491
3121.6041
3143.5474
3398.2661
3471.9122
3567.0091
3653.8509
3705.9506
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-6.7473
2.5103
1.2835
7.3127
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.8382
-73.5700
-92.2950
-0.7782
6.4802
-1.9042
Report data
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