GENERAL INFO

Title: 000269197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O
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: -647.156277868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4204 3.0710 -2.4576 4.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2424 -94.4827 -89.8253 11.1797 14.6716 -1.0138

JOB |

Energies

Energy Value Units
SCF Done: -647.156246832 Eh
Zero-point correction 0.191571 Eh
Thermal correction to Energy 0.204155 Eh
Thermal correction to Enthalpy 0.205100 Eh
Thermal correction to Gibbs Free Energy 0.152412 Eh
Sum of electronic and zero-point Energies -646.964675 Eh
Sum of electronic and thermal Energies -646.952091 Eh
Sum of electronic and thermal Enthalpies -646.951147 Eh
Sum of electronic and thermal Free Energies -647.003835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1041 3.5473 -2.7438 4.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9529 -85.8683 -91.2490 11.5584 13.6328 3.7812

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