GENERAL INFO

Title: 000268847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O
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: -508.513202954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4111 -0.7566 0.0053 3.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9284 -64.3747 -64.3891 -11.1390 0.0114 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -508.513208032 Eh
Zero-point correction 0.111414 Eh
Thermal correction to Energy 0.119484 Eh
Thermal correction to Enthalpy 0.120429 Eh
Thermal correction to Gibbs Free Energy 0.077436 Eh
Sum of electronic and zero-point Energies -508.401794 Eh
Sum of electronic and thermal Energies -508.393724 Eh
Sum of electronic and thermal Enthalpies -508.392779 Eh
Sum of electronic and thermal Free Energies -508.435772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4002 -0.8038 0.0053 3.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6166 -64.7285 -64.3891 -11.0473 0.0113 -0.0011

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