GENERAL INFO

Title: 000298942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N5O9
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: -1448.34406960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 -1.6369 -0.1537 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9884 -185.8739 -148.3727 -4.3007 0.8039 -0.3743

JOB |

Energies

Energy Value Units
SCF Done: -1448.34405782 Eh
Zero-point correction 0.209052 Eh
Thermal correction to Energy 0.231735 Eh
Thermal correction to Enthalpy 0.232679 Eh
Thermal correction to Gibbs Free Energy 0.152487 Eh
Sum of electronic and zero-point Energies -1448.135006 Eh
Sum of electronic and thermal Energies -1448.112323 Eh
Sum of electronic and thermal Enthalpies -1448.111379 Eh
Sum of electronic and thermal Free Energies -1448.191571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2014 -1.6392 -0.1263 1.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9977 -185.8061 -148.3645 -4.2928 0.4737 0.1842

Report data Creative Commons License
This HTML file Creative Commons License