GENERAL INFO

Title: 000252226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154439
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: -696.815003670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0729 1.6292 1.4871 8.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8510 -83.5192 -81.9116 -10.4178 1.3221 2.5198

JOB |

Energies

Energy Value Units
SCF Done: -696.815008689 Eh
Zero-point correction 0.124203 Eh
Thermal correction to Energy 0.135865 Eh
Thermal correction to Enthalpy 0.136809 Eh
Thermal correction to Gibbs Free Energy 0.085244 Eh
Sum of electronic and zero-point Energies -696.690805 Eh
Sum of electronic and thermal Energies -696.679144 Eh
Sum of electronic and thermal Enthalpies -696.678200 Eh
Sum of electronic and thermal Free Energies -696.729765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1166 -1.2913 -1.5785 8.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8898 -84.5425 -81.3765 10.2038 0.2164 1.4462

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