GENERAL INFO
Title:
000111855
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88320
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 11 N 4 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1457.11994804
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
11.1548
-1.9885
-1.6343
11.4479
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-57.2918
-135.1695
-120.0906
19.4017
14.0865
-19.2992
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1457.11998686
Eh
Zero-point correction
0.240022
Eh
Thermal correction to Energy
0.261382
Eh
Thermal correction to Enthalpy
0.262326
Eh
Thermal correction to Gibbs Free Energy
0.187100
Eh
Sum of electronic and zero-point Energies
-1456.879965
Eh
Sum of electronic and thermal Energies
-1456.858605
Eh
Sum of electronic and thermal Enthalpies
-1456.857661
Eh
Sum of electronic and thermal Free Energies
-1456.932887
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.0849
21.1819
33.5653
42.5807
78.8988
90.4624
104.4630
120.5364
129.1382
156.2434
159.3879
182.7111
207.3923
222.2346
232.4128
250.1029
286.8232
292.2155
303.6724
331.5647
337.8049
385.9823
408.4789
418.2013
422.2775
434.7459
455.1736
462.8916
476.4168
495.9977
528.6997
556.4789
580.2721
588.7226
609.4481
627.2119
656.4479
662.5225
680.1300
684.2366
754.2579
774.4925
787.4473
789.6864
819.5551
826.4406
840.1844
864.9814
890.6587
933.5687
962.4708
969.8561
971.9653
977.7329
983.1666
1008.3146
1010.8108
1017.4259
1040.1170
1044.2245
1049.6537
1058.3039
1093.0877
1151.2634
1159.9696
1180.0279
1186.0739
1195.2211
1224.1154
1249.1686
1278.9688
1284.9962
1357.1767
1365.7229
1377.4206
1393.7403
1409.1318
1427.7940
1434.4726
1446.5126
1452.7693
1512.7578
1525.6035
1550.3776
1569.4777
1596.5236
1611.1735
2053.9935
3142.3111
3157.6047
3161.1391
3164.4621
3165.9988
3166.9579
3172.4285
3183.8422
3184.6276
3186.1348
3478.1867
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.7859
0.5511
-3.3221
14.1912
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-44.7745
-105.9506
-147.1793
-8.9239
18.8157
3.9997
Report data
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