GENERAL INFO

Title: 000278089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N5
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: -580.799306715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3197 -1.4358 0.0023 5.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2275 -75.2402 -75.4924 -11.0795 0.0013 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -580.799303385 Eh
Zero-point correction 0.124242 Eh
Thermal correction to Energy 0.132702 Eh
Thermal correction to Enthalpy 0.133647 Eh
Thermal correction to Gibbs Free Energy 0.090428 Eh
Sum of electronic and zero-point Energies -580.675062 Eh
Sum of electronic and thermal Energies -580.666601 Eh
Sum of electronic and thermal Enthalpies -580.665657 Eh
Sum of electronic and thermal Free Energies -580.708875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3105 1.4692 0.0023 5.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0907 -75.3840 -75.4925 -11.0994 -0.0017 -0.0075

Report data Creative Commons License
This HTML file Creative Commons License