GENERAL INFO

Title: 000289736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7N3O2
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: -775.039760870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6487 -1.6048 0.0451 3.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6216 -100.6860 -98.5392 -14.0185 0.3495 -0.0868

JOB |

Energies

Energy Value Units
SCF Done: -775.039759709 Eh
Zero-point correction 0.162542 Eh
Thermal correction to Energy 0.177629 Eh
Thermal correction to Enthalpy 0.178573 Eh
Thermal correction to Gibbs Free Energy 0.117896 Eh
Sum of electronic and zero-point Energies -774.877218 Eh
Sum of electronic and thermal Energies -774.862131 Eh
Sum of electronic and thermal Enthalpies -774.861187 Eh
Sum of electronic and thermal Free Energies -774.921864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6365 1.6255 -0.0150 3.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6609 -100.3921 -98.5451 13.3747 0.0171 -0.0025

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