GENERAL INFO

Title: 000006946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3228
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: -491.515815532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9473 -2.6852 -0.0032 5.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1890 -46.9087 -60.6108 -2.6173 -0.0072 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -491.515815225 Eh
Zero-point correction 0.117099 Eh
Thermal correction to Energy 0.125153 Eh
Thermal correction to Enthalpy 0.126097 Eh
Thermal correction to Gibbs Free Energy 0.084185 Eh
Sum of electronic and zero-point Energies -491.398717 Eh
Sum of electronic and thermal Energies -491.390662 Eh
Sum of electronic and thermal Enthalpies -491.389718 Eh
Sum of electronic and thermal Free Energies -491.431630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9944 2.5965 0.0032 5.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6269 -47.0075 -60.6109 2.3363 0.0059 0.0078

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