GENERAL INFO
Title:
000064077
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38251
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 11 N 3 O 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:
-815.627938041
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2992
-4.7031
0.0525
4.7129
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-70.4728
-120.2060
-106.1503
16.7269
-0.0667
0.3791
JOB
|
Energies
Energy
Value
Units
SCF Done:
-815.627944974
Eh
Zero-point correction
0.216610
Eh
Thermal correction to Energy
0.231336
Eh
Thermal correction to Enthalpy
0.232281
Eh
Thermal correction to Gibbs Free Energy
0.173777
Eh
Sum of electronic and zero-point Energies
-815.411335
Eh
Sum of electronic and thermal Energies
-815.396609
Eh
Sum of electronic and thermal Enthalpies
-815.395664
Eh
Sum of electronic and thermal Free Energies
-815.454168
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-121.1609
41.6453
62.4986
69.3092
74.4216
95.0006
117.5997
193.3960
207.5954
252.5477
261.8342
279.2987
298.2800
327.5919
337.2113
397.7955
448.2704
452.9261
517.9861
567.9980
581.6596
593.5652
604.4137
631.3633
663.0408
684.2163
694.6918
697.4021
723.3395
748.1694
789.6790
823.0730
848.5071
874.2433
877.6059
882.4408
937.5447
953.5575
964.3663
993.3025
998.2086
1006.4751
1009.3266
1047.2535
1049.1094
1096.4019
1126.5989
1177.7287
1193.7078
1222.8095
1257.0041
1275.8446
1290.6157
1371.3859
1390.3123
1397.3816
1402.9544
1404.2359
1439.2821
1452.0019
1464.3903
1467.2391
1478.3480
1480.3547
1509.6253
1544.4591
1575.5693
1588.6165
1621.5798
1634.3642
2979.2027
3004.2735
3057.0883
3090.0469
3096.1564
3115.4375
3125.0447
3133.6207
3163.9479
3260.0191
3513.2703
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3702
-4.6982
0.0299
4.7128
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-69.9674
-120.8673
-106.1429
-16.0357
0.1025
-0.0611
Report data
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