GENERAL INFO

Title: 000066921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 2
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: -490.219818237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 0.8092 0.0946 0.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1876 -50.0630 -56.1453 0.0269 -0.0401 0.8375

JOB |

Energies

Energy Value Units
SCF Done: -490.219822363 Eh
Zero-point correction 0.090461 Eh
Thermal correction to Energy 0.098871 Eh
Thermal correction to Enthalpy 0.099815 Eh
Thermal correction to Gibbs Free Energy 0.056691 Eh
Sum of electronic and zero-point Energies -490.129362 Eh
Sum of electronic and thermal Energies -490.120952 Eh
Sum of electronic and thermal Enthalpies -490.120008 Eh
Sum of electronic and thermal Free Energies -490.163132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 0.8146 0.0059 0.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1878 -49.8356 -56.2571 0.0005 -0.0040 -0.0147

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