GENERAL INFO

Title: 000234012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5
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: -505.876503966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9898 -1.6276 -0.2612 6.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0120 -65.0565 -65.8956 0.0806 -2.1930 -1.1885

JOB |

Energies

Energy Value Units
SCF Done: -505.876485556 Eh
Zero-point correction 0.134740 Eh
Thermal correction to Energy 0.143836 Eh
Thermal correction to Enthalpy 0.144780 Eh
Thermal correction to Gibbs Free Energy 0.100325 Eh
Sum of electronic and zero-point Energies -505.741746 Eh
Sum of electronic and thermal Energies -505.732650 Eh
Sum of electronic and thermal Enthalpies -505.731705 Eh
Sum of electronic and thermal Free Energies -505.776161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0439 1.3768 -0.4167 6.2127

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3899 -65.3828 -65.5713 0.7928 2.3024 1.4016

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