GENERAL INFO

Title: 000295254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185603
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: -854.963944459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5423 -2.9319 -0.6190 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3007 -100.0052 -117.8759 4.1547 3.9086 2.7986

JOB |

Energies

Energy Value Units
SCF Done: -854.963912393 Eh
Zero-point correction 0.248213 Eh
Thermal correction to Energy 0.264484 Eh
Thermal correction to Enthalpy 0.265428 Eh
Thermal correction to Gibbs Free Energy 0.201883 Eh
Sum of electronic and zero-point Energies -854.715700 Eh
Sum of electronic and thermal Energies -854.699428 Eh
Sum of electronic and thermal Enthalpies -854.698484 Eh
Sum of electronic and thermal Free Energies -854.762029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6269 2.8603 0.1569 5.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3030 -100.0730 -118.4891 -3.9481 -1.0402 0.7675

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