GENERAL INFO

Title: 000148720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80012
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: -491.401359402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0743 -1.2011 -0.0002 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2902 -62.5562 -48.7528 7.8382 0.0011 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -491.401358335 Eh
Zero-point correction 0.115706 Eh
Thermal correction to Energy 0.122491 Eh
Thermal correction to Enthalpy 0.123435 Eh
Thermal correction to Gibbs Free Energy 0.084886 Eh
Sum of electronic and zero-point Energies -491.285652 Eh
Sum of electronic and thermal Energies -491.278868 Eh
Sum of electronic and thermal Enthalpies -491.277923 Eh
Sum of electronic and thermal Free Energies -491.316473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0504 -1.2607 -0.0002 3.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0614 -62.9327 -48.7528 7.9873 0.0011 -0.0015

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