GENERAL INFO

Title: 000286753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O3
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: -774.092594082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5633 -4.8707 0.0495 8.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5282 -90.4320 -92.7923 -16.2935 0.1793 0.0751

JOB |

Energies

Energy Value Units
SCF Done: -774.092595185 Eh
Zero-point correction 0.157860 Eh
Thermal correction to Energy 0.170916 Eh
Thermal correction to Enthalpy 0.171860 Eh
Thermal correction to Gibbs Free Energy 0.116041 Eh
Sum of electronic and zero-point Energies -773.934735 Eh
Sum of electronic and thermal Energies -773.921679 Eh
Sum of electronic and thermal Enthalpies -773.920735 Eh
Sum of electronic and thermal Free Energies -773.976555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5910 4.8335 -0.0067 8.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7346 -90.0972 -92.7909 15.8596 -0.0391 0.0126

Report data Creative Commons License
This HTML file Creative Commons License