GENERAL INFO
Title:
000109735
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85040
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 3 O 3 S 2
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:
-1573.63527087
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.2938
1.8732
1.4140
7.6621
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.1510
-120.0966
-110.1371
-7.3762
14.7189
2.2760
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1573.63525528
Eh
Zero-point correction
0.227058
Eh
Thermal correction to Energy
0.245468
Eh
Thermal correction to Enthalpy
0.246412
Eh
Thermal correction to Gibbs Free Energy
0.178952
Eh
Sum of electronic and zero-point Energies
-1573.408198
Eh
Sum of electronic and thermal Energies
-1573.389788
Eh
Sum of electronic and thermal Enthalpies
-1573.388843
Eh
Sum of electronic and thermal Free Energies
-1573.456303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.9542
15.8350
29.3699
51.5159
73.8595
94.7068
102.0518
128.8679
160.1593
188.7290
210.5641
229.4427
231.4370
255.6788
264.9791
296.6505
327.8984
336.1222
338.5463
343.8331
358.6326
364.6242
375.1218
423.5346
432.3467
488.9776
523.7371
552.0877
555.7878
600.8433
615.5524
628.0148
631.7056
641.8502
754.9551
764.7502
779.2580
810.0197
821.4447
832.3494
835.6315
850.4400
927.4013
931.9420
941.4950
941.7902
976.4637
1031.1164
1036.4190
1041.9209
1079.0734
1122.5757
1129.3850
1154.6442
1194.5800
1202.8336
1213.8300
1250.1087
1263.3476
1270.6764
1310.1700
1327.2140
1352.8788
1360.4778
1400.4660
1403.9302
1424.2380
1434.2843
1467.8338
1473.7016
1521.2062
1592.1084
1641.1601
1655.8749
2988.2899
3038.0980
3060.5837
3076.9602
3121.4106
3127.4978
3136.1809
3166.2875
3172.5760
3498.6824
3571.6684
3599.3933
3712.0632
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.4360
1.5136
-1.0566
7.6617
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.3406
-108.4378
-121.7956
10.8906
10.9415
0.5302
Report data
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