GENERAL INFO

Title: 000258117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O2
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: -929.717131247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5273 0.6954 0.0030 6.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6799 -111.0744 -124.9917 -11.1102 -0.1911 0.1943

JOB |

Energies

Energy Value Units
SCF Done: -929.717131226 Eh
Zero-point correction 0.234315 Eh
Thermal correction to Energy 0.250775 Eh
Thermal correction to Enthalpy 0.251720 Eh
Thermal correction to Gibbs Free Energy 0.187783 Eh
Sum of electronic and zero-point Energies -929.482817 Eh
Sum of electronic and thermal Energies -929.466356 Eh
Sum of electronic and thermal Enthalpies -929.465412 Eh
Sum of electronic and thermal Free Energies -929.529349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5271 0.6962 -0.0003 6.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2071 -111.0892 -124.9944 -11.0889 -0.0291 -0.0033

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