GENERAL INFO

Title: 000277882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177380
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: -928.741701894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0588 5.7703 -0.6060 9.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0674 -110.0058 -117.4527 -2.9482 0.2644 2.2947

JOB |

Energies

Energy Value Units
SCF Done: -928.741707267 Eh
Zero-point correction 0.226225 Eh
Thermal correction to Energy 0.243114 Eh
Thermal correction to Enthalpy 0.244058 Eh
Thermal correction to Gibbs Free Energy 0.178724 Eh
Sum of electronic and zero-point Energies -928.515483 Eh
Sum of electronic and thermal Energies -928.498593 Eh
Sum of electronic and thermal Enthalpies -928.497649 Eh
Sum of electronic and thermal Free Energies -928.562983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0896 -5.7033 -0.7970 9.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9317 -109.8398 -117.6767 -3.4070 -0.6044 -2.0096

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