GENERAL INFO

Title: 000270679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172651
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: -928.825998865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5156 -4.6776 -0.0006 11.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3839 -108.1387 -118.7903 -10.5045 0.0100 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -928.825998978 Eh
Zero-point correction 0.229151 Eh
Thermal correction to Energy 0.245591 Eh
Thermal correction to Enthalpy 0.246535 Eh
Thermal correction to Gibbs Free Energy 0.184243 Eh
Sum of electronic and zero-point Energies -928.596848 Eh
Sum of electronic and thermal Energies -928.580408 Eh
Sum of electronic and thermal Enthalpies -928.579464 Eh
Sum of electronic and thermal Free Energies -928.641756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5172 4.6740 0.0006 11.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6389 -107.9115 -118.7903 10.4911 -0.0098 -0.0027

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