GENERAL INFO

Title: 000165004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4
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: -604.000213626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0026 0.0000 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9533 -83.8196 -83.8949 -0.0470 -20.1395 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -604.000178767 Eh
Zero-point correction 0.162408 Eh
Thermal correction to Energy 0.173544 Eh
Thermal correction to Enthalpy 0.174488 Eh
Thermal correction to Gibbs Free Energy 0.122575 Eh
Sum of electronic and zero-point Energies -603.837771 Eh
Sum of electronic and thermal Energies -603.826635 Eh
Sum of electronic and thermal Enthalpies -603.825691 Eh
Sum of electronic and thermal Free Energies -603.877604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0026 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6084 -81.2432 -83.8193 -21.1862 0.0032 -0.0043

Report data Creative Commons License
This HTML file Creative Commons License