GENERAL INFO

Title: 000071211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -491.526030944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3854 4.3602 0.7202 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5916 -55.9460 -59.9265 5.4247 -2.1513 -0.2023

JOB |

Energies

Energy Value Units
SCF Done: -491.526036074 Eh
Zero-point correction 0.115613 Eh
Thermal correction to Energy 0.124389 Eh
Thermal correction to Enthalpy 0.125334 Eh
Thermal correction to Gibbs Free Energy 0.081310 Eh
Sum of electronic and zero-point Energies -491.410423 Eh
Sum of electronic and thermal Energies -491.401647 Eh
Sum of electronic and thermal Enthalpies -491.400703 Eh
Sum of electronic and thermal Free Energies -491.444726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2742 -4.4058 -0.6442 4.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5930 -56.6227 -59.7821 -5.7568 2.0153 -0.3185

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