GENERAL INFO

Title: 000217881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O6
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: -1114.89610873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -4.4793 5.8353 7.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6874 -123.1458 -123.5159 9.5911 -16.3193 -3.4236

JOB |

Energies

Energy Value Units
SCF Done: -1114.89606362 Eh
Zero-point correction 0.210493 Eh
Thermal correction to Energy 0.227846 Eh
Thermal correction to Enthalpy 0.228790 Eh
Thermal correction to Gibbs Free Energy 0.162722 Eh
Sum of electronic and zero-point Energies -1114.685571 Eh
Sum of electronic and thermal Energies -1114.668218 Eh
Sum of electronic and thermal Enthalpies -1114.667274 Eh
Sum of electronic and thermal Free Energies -1114.733342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3266 7.3492 -0.0212 7.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2661 -117.2429 -126.5248 -14.0931 0.2518 -0.0945

Report data Creative Commons License
This HTML file Creative Commons License