GENERAL INFO

Title: 000219320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O2
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: -892.985389128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 -0.8590 -2.3593 3.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4504 -113.4776 -128.8714 -3.1191 -5.2633 1.7550

JOB |

Energies

Energy Value Units
SCF Done: -892.985356936 Eh
Zero-point correction 0.253373 Eh
Thermal correction to Energy 0.269795 Eh
Thermal correction to Enthalpy 0.270739 Eh
Thermal correction to Gibbs Free Energy 0.207560 Eh
Sum of electronic and zero-point Energies -892.731984 Eh
Sum of electronic and thermal Energies -892.715562 Eh
Sum of electronic and thermal Enthalpies -892.714618 Eh
Sum of electronic and thermal Free Energies -892.777797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4120 0.9925 -2.3992 3.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9636 -113.3055 -129.3622 -3.3096 4.4009 -0.8737

Report data Creative Commons License
This HTML file Creative Commons License