GENERAL INFO
Title:
000119308
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90211
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 11 N 5
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:
-698.623721948
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8055
-2.0979
-0.0001
6.1730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-51.4771
-92.6184
-96.5288
6.1756
-0.0005
0.0017
JOB
|
Energies
Energy
Value
Units
SCF Done:
-698.623727573
Eh
Zero-point correction
0.207581
Eh
Thermal correction to Energy
0.220979
Eh
Thermal correction to Enthalpy
0.221923
Eh
Thermal correction to Gibbs Free Energy
0.167616
Eh
Sum of electronic and zero-point Energies
-698.416146
Eh
Sum of electronic and thermal Energies
-698.402749
Eh
Sum of electronic and thermal Enthalpies
-698.401804
Eh
Sum of electronic and thermal Free Energies
-698.456111
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-55.3180
58.2484
66.8147
90.5490
129.9066
156.6411
163.0842
192.4973
258.9953
262.6671
294.4684
309.8680
335.2428
379.9071
431.4380
435.1770
458.1141
504.1153
531.1701
563.1981
590.4442
604.2667
606.5740
650.7128
688.6872
698.3672
717.5306
796.3001
812.2225
831.3534
841.3554
905.2070
940.8253
943.4347
980.7003
992.9812
1015.8270
1045.9332
1073.6165
1119.8667
1132.3888
1166.1618
1205.9679
1230.0887
1255.0857
1288.9991
1306.9366
1332.6255
1362.3926
1389.1111
1395.5018
1416.3312
1428.8429
1457.1043
1461.6806
1466.2810
1476.3785
1483.2976
1484.8609
1528.0348
1555.6762
1583.6901
1598.0555
1640.8443
2970.7989
2979.3363
3046.2841
3056.4448
3109.6296
3113.0486
3115.9559
3129.5079
3170.5621
3577.1250
3724.2713
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.8231
2.0488
0.0001
6.1730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-52.1609
-92.6708
-96.5288
-5.7583
0.0016
0.0014
Report data
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