GENERAL INFO

Title: 000292283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3
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: -395.341611045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9011 1.9609 -0.0011 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4944 -40.1709 -54.6501 -3.8915 -0.0024 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -395.341606599 Eh
Zero-point correction 0.103206 Eh
Thermal correction to Energy 0.109249 Eh
Thermal correction to Enthalpy 0.110194 Eh
Thermal correction to Gibbs Free Energy 0.072912 Eh
Sum of electronic and zero-point Energies -395.238401 Eh
Sum of electronic and thermal Energies -395.232357 Eh
Sum of electronic and thermal Enthalpies -395.231413 Eh
Sum of electronic and thermal Free Energies -395.268694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 -1.9346 0.0011 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2705 -40.4779 -54.6501 4.5683 0.0023 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License