GENERAL INFO

Title: 000220836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O5
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: -870.286453279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4935 6.1282 -0.0817 7.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1268 -105.2388 -95.1894 -21.0012 0.1776 0.6815

JOB |

Energies

Energy Value Units
SCF Done: -870.286454639 Eh
Zero-point correction 0.169317 Eh
Thermal correction to Energy 0.185694 Eh
Thermal correction to Enthalpy 0.186638 Eh
Thermal correction to Gibbs Free Energy 0.122811 Eh
Sum of electronic and zero-point Energies -870.117137 Eh
Sum of electronic and thermal Energies -870.100760 Eh
Sum of electronic and thermal Enthalpies -870.099816 Eh
Sum of electronic and thermal Free Energies -870.163644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3875 6.1879 0.0019 7.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8932 -105.4195 -95.1800 -21.0453 -0.0003 -0.0025

Report data Creative Commons License
This HTML file Creative Commons License