GENERAL INFO

Title: 000018496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13479
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: -491.606558664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6157 0.6699 -0.0598 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5205 -57.8402 -60.3599 -11.3540 0.4568 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -491.606560867 Eh
Zero-point correction 0.117294 Eh
Thermal correction to Energy 0.125896 Eh
Thermal correction to Enthalpy 0.126840 Eh
Thermal correction to Gibbs Free Energy 0.083620 Eh
Sum of electronic and zero-point Energies -491.489267 Eh
Sum of electronic and thermal Energies -491.480665 Eh
Sum of electronic and thermal Enthalpies -491.479721 Eh
Sum of electronic and thermal Free Energies -491.522941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6310 0.5839 0.0081 3.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8906 -58.3551 -60.3699 -10.9824 -0.0344 -0.0026

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