GENERAL INFO

Title: 000067541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -564.736610751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5306 1.3816 -0.0006 6.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6453 -79.3499 -77.4132 2.9279 -0.0031 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -564.736608497 Eh
Zero-point correction 0.132926 Eh
Thermal correction to Energy 0.144097 Eh
Thermal correction to Enthalpy 0.145042 Eh
Thermal correction to Gibbs Free Energy 0.094542 Eh
Sum of electronic and zero-point Energies -564.603683 Eh
Sum of electronic and thermal Energies -564.592511 Eh
Sum of electronic and thermal Enthalpies -564.591567 Eh
Sum of electronic and thermal Free Energies -564.642067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5262 1.4019 -0.0006 6.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5570 -79.3990 -77.4132 3.1159 -0.0030 -0.0026

Report data Creative Commons License
This HTML file Creative Commons License