GENERAL INFO

Title: 000257938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N2O5
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: -983.256891678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.6240 -0.0010 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2782 -132.2633 -111.6654 -0.0007 0.0099 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -983.256891681 Eh
Zero-point correction 0.168768 Eh
Thermal correction to Energy 0.183871 Eh
Thermal correction to Enthalpy 0.184815 Eh
Thermal correction to Gibbs Free Energy 0.125303 Eh
Sum of electronic and zero-point Energies -983.088124 Eh
Sum of electronic and thermal Energies -983.073020 Eh
Sum of electronic and thermal Enthalpies -983.072076 Eh
Sum of electronic and thermal Free Energies -983.131589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.6240 0.0010 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2782 -131.8357 -111.6654 0.0006 -0.0099 0.0006

Report data Creative Commons License
This HTML file Creative Commons License