GENERAL INFO

Title: 000019306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -682.472392355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1013 -0.4661 -1.9101 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0954 -97.0148 -99.6210 14.0981 8.4313 9.7904

JOB |

Energies

Energy Value Units
SCF Done: -682.472375540 Eh
Zero-point correction 0.214638 Eh
Thermal correction to Energy 0.230601 Eh
Thermal correction to Enthalpy 0.231545 Eh
Thermal correction to Gibbs Free Energy 0.167185 Eh
Sum of electronic and zero-point Energies -682.257738 Eh
Sum of electronic and thermal Energies -682.241775 Eh
Sum of electronic and thermal Enthalpies -682.240830 Eh
Sum of electronic and thermal Free Energies -682.305190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1625 -1.3609 -1.1264 6.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9418 -91.8201 -105.6256 16.3177 3.2477 7.2600

Report data Creative Commons License
This HTML file Creative Commons License