GENERAL INFO

Title: 000279432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175427
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: -721.164479982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9462 1.8236 -0.0037 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1327 -85.0066 -95.6450 26.6233 0.0009 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -721.164481417 Eh
Zero-point correction 0.177317 Eh
Thermal correction to Energy 0.188567 Eh
Thermal correction to Enthalpy 0.189511 Eh
Thermal correction to Gibbs Free Energy 0.140296 Eh
Sum of electronic and zero-point Energies -720.987164 Eh
Sum of electronic and thermal Energies -720.975915 Eh
Sum of electronic and thermal Enthalpies -720.974970 Eh
Sum of electronic and thermal Free Energies -721.024185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9440 -1.8319 0.0037 7.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2142 -84.8943 -95.6451 -26.7078 0.0004 0.0087

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