GENERAL INFO

Title: 000291317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3N7O3
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: -838.418111926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6524 2.4661 -0.0008 3.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9283 -125.3688 -87.4195 0.3963 -0.0004 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -838.418109604 Eh
Zero-point correction 0.115634 Eh
Thermal correction to Energy 0.127091 Eh
Thermal correction to Enthalpy 0.128036 Eh
Thermal correction to Gibbs Free Energy 0.077635 Eh
Sum of electronic and zero-point Energies -838.302475 Eh
Sum of electronic and thermal Energies -838.291018 Eh
Sum of electronic and thermal Enthalpies -838.290074 Eh
Sum of electronic and thermal Free Energies -838.340475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6759 -2.4406 0.0008 3.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0099 -125.4288 -87.4194 -0.7012 0.0004 0.0026

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