GENERAL INFO

Title: 000081456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49951
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: -491.558424428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6008 0.9978 0.4037 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7441 -64.2777 -61.1956 5.5861 3.9658 -2.0291

JOB |

Energies

Energy Value Units
SCF Done: -491.558416887 Eh
Zero-point correction 0.117621 Eh
Thermal correction to Energy 0.125601 Eh
Thermal correction to Enthalpy 0.126545 Eh
Thermal correction to Gibbs Free Energy 0.084680 Eh
Sum of electronic and zero-point Energies -491.440796 Eh
Sum of electronic and thermal Energies -491.432816 Eh
Sum of electronic and thermal Enthalpies -491.431872 Eh
Sum of electronic and thermal Free Energies -491.473736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7298 0.4623 -0.0163 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5602 -62.2075 -60.2391 8.5102 -0.0594 0.0558

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