GENERAL INFO

Title: 000264683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3
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: -434.607854296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0198 -1.4103 -0.0017 3.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8311 -55.7999 -60.7001 -1.3675 0.0061 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -434.607865893 Eh
Zero-point correction 0.130866 Eh
Thermal correction to Energy 0.138547 Eh
Thermal correction to Enthalpy 0.139491 Eh
Thermal correction to Gibbs Free Energy 0.098458 Eh
Sum of electronic and zero-point Energies -434.476999 Eh
Sum of electronic and thermal Energies -434.469319 Eh
Sum of electronic and thermal Enthalpies -434.468375 Eh
Sum of electronic and thermal Free Energies -434.509408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8816 1.6745 -0.0017 3.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4734 -55.4509 -60.7006 -1.4865 -0.0065 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License