GENERAL INFO

Title: 000258299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O2
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: -491.625587504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3598 -0.7740 -0.0033 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8579 -61.5280 -60.2793 7.1337 0.0069 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -491.625593492 Eh
Zero-point correction 0.118963 Eh
Thermal correction to Energy 0.127021 Eh
Thermal correction to Enthalpy 0.127965 Eh
Thermal correction to Gibbs Free Energy 0.085995 Eh
Sum of electronic and zero-point Energies -491.506631 Eh
Sum of electronic and thermal Energies -491.498573 Eh
Sum of electronic and thermal Enthalpies -491.497629 Eh
Sum of electronic and thermal Free Energies -491.539599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3389 0.9075 0.0033 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1655 -61.9563 -60.2794 -6.9229 -0.0057 0.0032

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