GENERAL INFO

Title: 000007475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4378
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: -491.512303087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7713 0.0000 -0.0025 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4275 -52.3916 -60.5919 0.0000 0.0001 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -491.512303088 Eh
Zero-point correction 0.116874 Eh
Thermal correction to Energy 0.125294 Eh
Thermal correction to Enthalpy 0.126238 Eh
Thermal correction to Gibbs Free Energy 0.083430 Eh
Sum of electronic and zero-point Energies -491.395429 Eh
Sum of electronic and thermal Energies -491.387009 Eh
Sum of electronic and thermal Enthalpies -491.386065 Eh
Sum of electronic and thermal Free Energies -491.428873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7713 0.0000 0.0008 8.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6521 -52.3916 -60.5919 0.0000 -0.0017 -0.0005

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