GENERAL INFO

Title: 000209041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3
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: -395.287575594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1737 -1.5326 0.0000 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1152 -43.4932 -54.9847 5.9804 -0.0007 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -395.287576549 Eh
Zero-point correction 0.100043 Eh
Thermal correction to Energy 0.107400 Eh
Thermal correction to Enthalpy 0.108344 Eh
Thermal correction to Gibbs Free Energy 0.068099 Eh
Sum of electronic and zero-point Energies -395.187533 Eh
Sum of electronic and thermal Energies -395.180177 Eh
Sum of electronic and thermal Enthalpies -395.179232 Eh
Sum of electronic and thermal Free Energies -395.219478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 1.5596 0.0000 2.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8349 -43.6894 -54.9847 -6.2320 0.0007 0.0000

Report data Creative Commons License
This HTML file Creative Commons License