GENERAL INFO

Title: 000291063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4
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: -682.513056237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9746 1.7496 1.9518 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5196 -97.0278 -96.5724 3.4882 4.8251 7.0621

JOB |

Energies

Energy Value Units
SCF Done: -682.513085949 Eh
Zero-point correction 0.217901 Eh
Thermal correction to Energy 0.232545 Eh
Thermal correction to Enthalpy 0.233490 Eh
Thermal correction to Gibbs Free Energy 0.176359 Eh
Sum of electronic and zero-point Energies -682.295185 Eh
Sum of electronic and thermal Energies -682.280540 Eh
Sum of electronic and thermal Enthalpies -682.279596 Eh
Sum of electronic and thermal Free Energies -682.336727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9305 -1.9138 1.8857 4.7610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3478 -96.9834 -97.1002 4.0156 -5.1010 -6.7858

Report data Creative Commons License
This HTML file Creative Commons License