GENERAL INFO

Title: 000030714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 1
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: -817.801549252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6444 -1.9463 0.0009 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1294 -104.3763 -114.0753 -14.9101 -0.2874 -0.0575

JOB |

Energies

Energy Value Units
SCF Done: -817.801546867 Eh
Zero-point correction 0.246815 Eh
Thermal correction to Energy 0.262848 Eh
Thermal correction to Enthalpy 0.263793 Eh
Thermal correction to Gibbs Free Energy 0.202374 Eh
Sum of electronic and zero-point Energies -817.554731 Eh
Sum of electronic and thermal Energies -817.538698 Eh
Sum of electronic and thermal Enthalpies -817.537754 Eh
Sum of electronic and thermal Free Energies -817.599173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6631 -1.9009 0.0053 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3238 -103.9868 -114.0756 14.6041 0.0173 -0.0102

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