GENERAL INFO

Title: 000066089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39650
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: -525.808175193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0078 -3.6980 -0.0008 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7595 -70.0501 -63.9932 19.4886 -0.0039 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -525.808183043 Eh
Zero-point correction 0.123998 Eh
Thermal correction to Energy 0.132017 Eh
Thermal correction to Enthalpy 0.132961 Eh
Thermal correction to Gibbs Free Energy 0.090903 Eh
Sum of electronic and zero-point Energies -525.684185 Eh
Sum of electronic and thermal Energies -525.676166 Eh
Sum of electronic and thermal Enthalpies -525.675222 Eh
Sum of electronic and thermal Free Energies -525.717280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0577 -4.2997 0.0008 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9652 -77.8266 -63.9937 -13.7864 -0.0033 0.0026

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