GENERAL INFO

Title: 000277305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N5O2
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: -923.687932477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0426 -3.7138 -0.6104 5.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4369 -118.0581 -117.7166 -35.8177 -5.5928 -1.2279

JOB |

Energies

Energy Value Units
SCF Done: -923.687935867 Eh
Zero-point correction 0.204728 Eh
Thermal correction to Energy 0.220216 Eh
Thermal correction to Enthalpy 0.221161 Eh
Thermal correction to Gibbs Free Energy 0.160122 Eh
Sum of electronic and zero-point Energies -923.483208 Eh
Sum of electronic and thermal Energies -923.467719 Eh
Sum of electronic and thermal Enthalpies -923.466775 Eh
Sum of electronic and thermal Free Energies -923.527814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0203 -3.7876 0.0026 5.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3551 -118.2717 -117.3235 36.2886 -0.0082 0.0045

Report data Creative Commons License
This HTML file Creative Commons License