GENERAL INFO

Title: 000263458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O
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: -816.546216438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8987 -0.5742 1.5433 2.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6281 -116.3233 -111.9404 2.4669 -1.8862 -3.6528

JOB |

Energies

Energy Value Units
SCF Done: -816.546208868 Eh
Zero-point correction 0.223226 Eh
Thermal correction to Energy 0.239254 Eh
Thermal correction to Enthalpy 0.240198 Eh
Thermal correction to Gibbs Free Energy 0.177429 Eh
Sum of electronic and zero-point Energies -816.322983 Eh
Sum of electronic and thermal Energies -816.306955 Eh
Sum of electronic and thermal Enthalpies -816.306011 Eh
Sum of electronic and thermal Free Energies -816.368780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7307 1.2404 1.3355 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7452 -115.5087 -113.2723 2.8758 -1.5898 3.5636

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