GENERAL INFO

Title: 000241177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.786094793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5814 -3.6877 -0.7304 5.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4240 -64.7465 -62.5997 -1.4453 4.0062 -3.9371

JOB |

Energies

Energy Value Units
SCF Done: -525.786091752 Eh
Zero-point correction 0.124019 Eh
Thermal correction to Energy 0.132574 Eh
Thermal correction to Enthalpy 0.133519 Eh
Thermal correction to Gibbs Free Energy 0.090001 Eh
Sum of electronic and zero-point Energies -525.662073 Eh
Sum of electronic and thermal Energies -525.653517 Eh
Sum of electronic and thermal Enthalpies -525.652573 Eh
Sum of electronic and thermal Free Energies -525.696091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9474 3.2997 0.6980 5.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0814 -67.8113 -60.5420 1.0860 -4.0823 0.9268

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