GENERAL INFO

Title: 000222067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O6
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: -868.112872235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1141 -0.5661 -0.1934 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2339 -118.2288 -87.5929 1.8817 0.3019 -0.7028

JOB |

Energies

Energy Value Units
SCF Done: -868.112870206 Eh
Zero-point correction 0.141800 Eh
Thermal correction to Energy 0.156377 Eh
Thermal correction to Enthalpy 0.157321 Eh
Thermal correction to Gibbs Free Energy 0.097990 Eh
Sum of electronic and zero-point Energies -867.971070 Eh
Sum of electronic and thermal Energies -867.956493 Eh
Sum of electronic and thermal Enthalpies -867.955549 Eh
Sum of electronic and thermal Free Energies -868.014880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1153 0.5874 -0.0065 5.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7418 -118.2357 -87.5931 1.9500 -0.0425 0.0202

Report data Creative Commons License
This HTML file Creative Commons License