GENERAL INFO

Title: 000177210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 1
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: -525.766570356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7389 9.9443 -0.0022 12.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8259 -59.6803 -64.2962 7.5640 0.0104 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -525.766576479 Eh
Zero-point correction 0.122911 Eh
Thermal correction to Energy 0.130983 Eh
Thermal correction to Enthalpy 0.131927 Eh
Thermal correction to Gibbs Free Energy 0.089743 Eh
Sum of electronic and zero-point Energies -525.643666 Eh
Sum of electronic and thermal Energies -525.635593 Eh
Sum of electronic and thermal Enthalpies -525.634649 Eh
Sum of electronic and thermal Free Energies -525.676834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9703 -9.7834 0.0022 12.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8836 -60.0954 -64.2963 -8.2736 -0.0092 0.0047

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