GENERAL INFO

Title: 000215925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O2
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: -854.941056732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 1.9184 0.6042 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5176 -115.8303 -115.1455 19.6476 3.9286 0.8920

JOB |

Energies

Energy Value Units
SCF Done: -854.941065892 Eh
Zero-point correction 0.246470 Eh
Thermal correction to Energy 0.262461 Eh
Thermal correction to Enthalpy 0.263406 Eh
Thermal correction to Gibbs Free Energy 0.200597 Eh
Sum of electronic and zero-point Energies -854.694596 Eh
Sum of electronic and thermal Energies -854.678604 Eh
Sum of electronic and thermal Enthalpies -854.677660 Eh
Sum of electronic and thermal Free Energies -854.740469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4943 1.9676 0.5347 3.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5783 -115.2038 -115.2699 20.2258 2.8772 0.7209

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