GENERAL INFO

Title: 000283018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4
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: -720.693801927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1679 1.9356 -0.5924 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6670 -86.4326 -103.6812 2.0911 1.1846 -2.8483

JOB |

Energies

Energy Value Units
SCF Done: -720.693798747 Eh
Zero-point correction 0.228250 Eh
Thermal correction to Energy 0.242240 Eh
Thermal correction to Enthalpy 0.243184 Eh
Thermal correction to Gibbs Free Energy 0.188009 Eh
Sum of electronic and zero-point Energies -720.465549 Eh
Sum of electronic and thermal Energies -720.451559 Eh
Sum of electronic and thermal Enthalpies -720.450614 Eh
Sum of electronic and thermal Free Energies -720.505789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1600 1.9640 -0.5087 2.3370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6276 -86.4337 -103.9084 2.0428 1.2691 -2.0410

Report data Creative Commons License
This HTML file Creative Commons License