GENERAL INFO

Title: 000279238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4
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: -680.152985404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9708 0.5285 -0.0521 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6978 -96.0473 -94.8958 11.1939 -1.1887 0.2674

JOB |

Energies

Energy Value Units
SCF Done: -680.153004934 Eh
Zero-point correction 0.175668 Eh
Thermal correction to Energy 0.187083 Eh
Thermal correction to Enthalpy 0.188027 Eh
Thermal correction to Gibbs Free Energy 0.136195 Eh
Sum of electronic and zero-point Energies -679.977337 Eh
Sum of electronic and thermal Energies -679.965922 Eh
Sum of electronic and thermal Enthalpies -679.964978 Eh
Sum of electronic and thermal Free Energies -680.016810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9677 -0.5427 0.0053 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5946 -96.2253 -94.8537 11.1019 0.0314 -0.1242

Report data Creative Commons License
This HTML file Creative Commons License