GENERAL INFO

Title: 000275114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192175
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: -647.129782409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3951 4.2213 0.0995 5.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9917 -72.0137 -92.3894 19.8319 0.8326 2.0869

JOB |

Energies

Energy Value Units
SCF Done: -647.129795069 Eh
Zero-point correction 0.191333 Eh
Thermal correction to Energy 0.203628 Eh
Thermal correction to Enthalpy 0.204572 Eh
Thermal correction to Gibbs Free Energy 0.151687 Eh
Sum of electronic and zero-point Energies -646.938462 Eh
Sum of electronic and thermal Energies -646.926167 Eh
Sum of electronic and thermal Enthalpies -646.925223 Eh
Sum of electronic and thermal Free Energies -646.978108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4623 -4.1673 0.0350 5.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7705 -71.3835 -92.5404 19.0695 -0.1278 -0.0101

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