GENERAL INFO

Title: 000214301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2
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: -600.826596150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2922 0.2193 -0.0013 7.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3024 -68.2576 -70.1817 -2.4445 0.0296 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -600.826596200 Eh
Zero-point correction 0.125205 Eh
Thermal correction to Energy 0.135432 Eh
Thermal correction to Enthalpy 0.136376 Eh
Thermal correction to Gibbs Free Energy 0.088668 Eh
Sum of electronic and zero-point Energies -600.701391 Eh
Sum of electronic and thermal Energies -600.691164 Eh
Sum of electronic and thermal Enthalpies -600.690220 Eh
Sum of electronic and thermal Free Energies -600.737928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2932 0.1818 0.0013 7.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5539 -68.2823 -70.1817 2.4680 0.0291 -0.0012

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