GENERAL INFO

Title: 000215337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2
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: -778.730084225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 3.9010 1.3383 4.7137

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8802 -97.9285 -101.6428 27.3468 3.2815 -3.4314

JOB |

Energies

Energy Value Units
SCF Done: -778.730074458 Eh
Zero-point correction 0.234822 Eh
Thermal correction to Energy 0.248850 Eh
Thermal correction to Enthalpy 0.249794 Eh
Thermal correction to Gibbs Free Energy 0.194318 Eh
Sum of electronic and zero-point Energies -778.495252 Eh
Sum of electronic and thermal Energies -778.481225 Eh
Sum of electronic and thermal Enthalpies -778.480280 Eh
Sum of electronic and thermal Free Energies -778.535757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4835 -3.8817 0.9927 4.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7866 -97.5086 -100.8069 28.8840 -3.0030 1.3828

Report data Creative Commons License
This HTML file Creative Commons License