GENERAL INFO

Title: 000147139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -526.746270723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4582 -2.6714 1.1789 2.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4290 -75.3514 -69.8332 -15.3912 6.8544 1.1393

JOB |

Energies

Energy Value Units
SCF Done: -526.746278621 Eh
Zero-point correction 0.130126 Eh
Thermal correction to Energy 0.139418 Eh
Thermal correction to Enthalpy 0.140362 Eh
Thermal correction to Gibbs Free Energy 0.094236 Eh
Sum of electronic and zero-point Energies -526.616152 Eh
Sum of electronic and thermal Energies -526.606860 Eh
Sum of electronic and thermal Enthalpies -526.605916 Eh
Sum of electronic and thermal Free Energies -526.652043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 2.9501 0.0361 2.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6959 -72.5320 -69.9100 17.1940 -0.0922 0.0098

Report data Creative Commons License
This HTML file Creative Commons License