GENERAL INFO

Title: 000246899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5N3O3
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: -696.815169063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3705 4.5100 0.3167 9.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8648 -72.6207 -84.4791 -1.4687 -0.1615 1.0107

JOB |

Energies

Energy Value Units
SCF Done: -696.815203964 Eh
Zero-point correction 0.126328 Eh
Thermal correction to Energy 0.136244 Eh
Thermal correction to Enthalpy 0.137189 Eh
Thermal correction to Gibbs Free Energy 0.090381 Eh
Sum of electronic and zero-point Energies -696.688876 Eh
Sum of electronic and thermal Energies -696.678960 Eh
Sum of electronic and thermal Enthalpies -696.678015 Eh
Sum of electronic and thermal Free Energies -696.724823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5735 -4.1229 -0.0010 9.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9069 -72.4299 -84.5657 0.7398 0.0000 -0.0049

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