GENERAL INFO

Title: 000259545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.153663743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8727 0.9892 -0.6298 3.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0817 -116.7360 -117.8228 -16.9125 3.6712 -3.5595

JOB |

Energies

Energy Value Units
SCF Done: -910.153661336 Eh
Zero-point correction 0.261928 Eh
Thermal correction to Energy 0.279469 Eh
Thermal correction to Enthalpy 0.280414 Eh
Thermal correction to Gibbs Free Energy 0.215109 Eh
Sum of electronic and zero-point Energies -909.891734 Eh
Sum of electronic and thermal Energies -909.874192 Eh
Sum of electronic and thermal Enthalpies -909.873248 Eh
Sum of electronic and thermal Free Energies -909.938552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8819 -0.9886 0.5869 3.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6060 -116.7578 -118.0711 16.8298 -3.0198 -3.4073

Report data Creative Commons License
This HTML file Creative Commons License