GENERAL INFO

Title: 000287896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O3
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: -928.736762443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9547 0.2904 -0.2741 1.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7810 -123.6556 -121.8802 22.7886 -13.3756 6.3010

JOB |

Energies

Energy Value Units
SCF Done: -928.736821728 Eh
Zero-point correction 0.226247 Eh
Thermal correction to Energy 0.243186 Eh
Thermal correction to Enthalpy 0.244130 Eh
Thermal correction to Gibbs Free Energy 0.177947 Eh
Sum of electronic and zero-point Energies -928.510574 Eh
Sum of electronic and thermal Energies -928.493636 Eh
Sum of electronic and thermal Enthalpies -928.492692 Eh
Sum of electronic and thermal Free Energies -928.558875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9794 -0.2073 0.1338 1.9948

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0555 -123.0847 -117.6943 -29.2100 4.1516 3.3743

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