GENERAL INFO
Title:
000112435
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88072
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 9 N 3 O 6 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:
-1398.67619961
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.8868
-6.3744
-2.4704
7.0919
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-65.1728
-144.6735
-132.1960
2.8379
7.7406
5.5634
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1398.67618423
Eh
Zero-point correction
0.191593
Eh
Thermal correction to Energy
0.210711
Eh
Thermal correction to Enthalpy
0.211655
Eh
Thermal correction to Gibbs Free Energy
0.143749
Eh
Sum of electronic and zero-point Energies
-1398.484592
Eh
Sum of electronic and thermal Energies
-1398.465473
Eh
Sum of electronic and thermal Enthalpies
-1398.464529
Eh
Sum of electronic and thermal Free Energies
-1398.532435
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9885
41.0762
46.8804
75.2090
88.2363
106.6927
121.8178
130.7757
162.1565
185.5472
197.1983
227.0552
230.9243
263.1531
273.6843
305.7492
325.1194
336.4243
374.4912
391.4214
402.8684
421.3583
442.9753
446.9677
451.1353
458.5088
471.4928
518.2957
566.7097
575.2293
587.1766
598.1938
608.2682
618.8174
625.2124
661.0965
693.8865
713.3210
754.7332
822.1137
830.1413
859.2747
889.2287
892.2592
923.5435
939.9459
951.3873
953.1537
1005.4608
1028.5501
1039.7931
1088.5685
1108.7758
1135.1807
1154.6483
1158.9999
1167.4473
1257.7288
1264.5272
1310.7317
1346.1705
1377.0719
1393.1017
1400.9939
1450.0802
1510.8860
1515.9985
1559.0571
1636.5175
1640.6999
1650.9147
1674.0791
3028.2536
3081.1118
3136.7258
3142.1554
3184.4839
3267.4614
3531.2179
3561.5025
3700.6348
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9532
6.2706
-2.6758
7.0919
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-64.8491
-143.1564
-132.0598
2.8789
-6.3484
-5.4519
Report data
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