GENERAL INFO

Title: 000070765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46807
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: -525.817875834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7168 -2.0289 0.0037 2.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4684 -70.9765 -64.0158 -19.8877 -0.0968 -0.0394

JOB |

Energies

Energy Value Units
SCF Done: -525.817883731 Eh
Zero-point correction 0.124316 Eh
Thermal correction to Energy 0.133071 Eh
Thermal correction to Enthalpy 0.134015 Eh
Thermal correction to Gibbs Free Energy 0.088641 Eh
Sum of electronic and zero-point Energies -525.693568 Eh
Sum of electronic and thermal Energies -525.684813 Eh
Sum of electronic and thermal Enthalpies -525.683869 Eh
Sum of electronic and thermal Free Energies -525.729243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6320 2.0977 0.0103 2.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1791 -72.7332 -64.0157 -19.2809 0.0118 0.0256

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