GENERAL INFO

Title: 000242092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O2
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: -694.297025449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2143 -0.1662 0.0054 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1762 -89.4565 -81.1793 0.0996 -0.0178 0.0394

JOB |

Energies

Energy Value Units
SCF Done: -694.297025583 Eh
Zero-point correction 0.150775 Eh
Thermal correction to Energy 0.162232 Eh
Thermal correction to Enthalpy 0.163176 Eh
Thermal correction to Gibbs Free Energy 0.111836 Eh
Sum of electronic and zero-point Energies -694.146251 Eh
Sum of electronic and thermal Energies -694.134793 Eh
Sum of electronic and thermal Enthalpies -694.133849 Eh
Sum of electronic and thermal Free Energies -694.185189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2113 -0.2165 0.0005 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0891 -89.4551 -81.1790 0.4078 0.0037 -0.0025

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