GENERAL INFO

Title: 000274823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O3
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: -1044.16090943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1620 4.3262 -2.6356 5.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6220 -132.7088 -134.0612 -1.6807 -22.0921 -7.6654

JOB |

Energies

Energy Value Units
SCF Done: -1044.16088633 Eh
Zero-point correction 0.264762 Eh
Thermal correction to Energy 0.284409 Eh
Thermal correction to Enthalpy 0.285353 Eh
Thermal correction to Gibbs Free Energy 0.212357 Eh
Sum of electronic and zero-point Energies -1043.896124 Eh
Sum of electronic and thermal Energies -1043.876478 Eh
Sum of electronic and thermal Enthalpies -1043.875533 Eh
Sum of electronic and thermal Free Energies -1043.948530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6676 4.4021 -2.6820 5.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0888 -132.6877 -134.5823 -4.3479 -21.8869 -5.7345

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