GENERAL INFO

Title: 000136683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69400
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: -525.786048712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8702 -7.3648 -0.0017 12.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2658 -60.5411 -64.0682 3.5039 -0.0018 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -525.786062184 Eh
Zero-point correction 0.123105 Eh
Thermal correction to Energy 0.132062 Eh
Thermal correction to Enthalpy 0.133007 Eh
Thermal correction to Gibbs Free Energy 0.088864 Eh
Sum of electronic and zero-point Energies -525.662957 Eh
Sum of electronic and thermal Energies -525.654000 Eh
Sum of electronic and thermal Enthalpies -525.653056 Eh
Sum of electronic and thermal Free Energies -525.697198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1365 6.9934 0.0017 12.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0924 -60.9225 -64.0688 -4.3224 0.0011 -0.0003

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