GENERAL INFO

Title: 000255057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N2O2
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: -721.129060589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9987 1.2826 0.0044 5.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8292 -93.4089 -92.0011 6.3034 0.0215 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -721.129062248 Eh
Zero-point correction 0.175306 Eh
Thermal correction to Energy 0.186698 Eh
Thermal correction to Enthalpy 0.187643 Eh
Thermal correction to Gibbs Free Energy 0.137975 Eh
Sum of electronic and zero-point Energies -720.953756 Eh
Sum of electronic and thermal Energies -720.942364 Eh
Sum of electronic and thermal Enthalpies -720.941420 Eh
Sum of electronic and thermal Free Energies -720.991087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9655 -1.4059 -0.0044 5.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7006 -93.7443 -92.0011 -5.9709 -0.0230 -0.0129

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