GENERAL INFO

Title: 000254867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156997
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: -854.787322436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3905 1.8906 -4.7584 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9626 -116.1379 -117.4157 -21.1878 0.9663 2.0077

JOB |

Energies

Energy Value Units
SCF Done: -854.787327864 Eh
Zero-point correction 0.243582 Eh
Thermal correction to Energy 0.260460 Eh
Thermal correction to Enthalpy 0.261405 Eh
Thermal correction to Gibbs Free Energy 0.196233 Eh
Sum of electronic and zero-point Energies -854.543746 Eh
Sum of electronic and thermal Energies -854.526867 Eh
Sum of electronic and thermal Enthalpies -854.525923 Eh
Sum of electronic and thermal Free Energies -854.591094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5825 -4.3705 2.4832 5.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7599 -113.5886 -110.3574 14.6706 12.1113 4.6891

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