GENERAL INFO

Title: 000228617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N5
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: -580.716200819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9262 -0.0681 -0.2258 3.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0954 -78.6571 -79.5067 12.9195 10.7864 8.5778

JOB |

Energies

Energy Value Units
SCF Done: -580.716219030 Eh
Zero-point correction 0.118822 Eh
Thermal correction to Energy 0.130225 Eh
Thermal correction to Enthalpy 0.131170 Eh
Thermal correction to Gibbs Free Energy 0.079484 Eh
Sum of electronic and zero-point Energies -580.597397 Eh
Sum of electronic and thermal Energies -580.585994 Eh
Sum of electronic and thermal Enthalpies -580.585050 Eh
Sum of electronic and thermal Free Energies -580.636735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9189 0.0339 0.3353 3.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5986 -87.6061 -69.3940 -0.4149 -16.2015 0.3934

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