GENERAL INFO

Title: 000067489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -433.375450521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6158 -2.5829 -0.0001 6.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7850 -53.0468 -58.9508 3.0887 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -433.375449216 Eh
Zero-point correction 0.107881 Eh
Thermal correction to Energy 0.114676 Eh
Thermal correction to Enthalpy 0.115620 Eh
Thermal correction to Gibbs Free Energy 0.076480 Eh
Sum of electronic and zero-point Energies -433.267568 Eh
Sum of electronic and thermal Energies -433.260773 Eh
Sum of electronic and thermal Enthalpies -433.259829 Eh
Sum of electronic and thermal Free Energies -433.298969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6378 2.5346 0.0001 6.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9475 -53.1674 -58.9508 -3.0663 0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License