GENERAL INFO

Title: 000279843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N3O3
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: -930.059785829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9702 1.8779 -0.0015 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7938 -117.0326 -117.8864 29.6450 -0.0421 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -930.059814309 Eh
Zero-point correction 0.249938 Eh
Thermal correction to Energy 0.267804 Eh
Thermal correction to Enthalpy 0.268748 Eh
Thermal correction to Gibbs Free Energy 0.201476 Eh
Sum of electronic and zero-point Energies -929.809876 Eh
Sum of electronic and thermal Energies -929.792010 Eh
Sum of electronic and thermal Enthalpies -929.791066 Eh
Sum of electronic and thermal Free Energies -929.858338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 1.8279 0.0016 2.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7201 -118.3110 -117.8867 29.4291 0.0023 0.0031

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