GENERAL INFO

Title: 000229964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N4O4
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: -1249.39733478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6902 -0.6004 -0.2689 8.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8967 -151.0852 -158.4622 -2.2440 0.4791 -0.2742

JOB |

Energies

Energy Value Units
SCF Done: -1249.39739851 Eh
Zero-point correction 0.277046 Eh
Thermal correction to Energy 0.297943 Eh
Thermal correction to Enthalpy 0.298887 Eh
Thermal correction to Gibbs Free Energy 0.225518 Eh
Sum of electronic and zero-point Energies -1249.120353 Eh
Sum of electronic and thermal Energies -1249.099456 Eh
Sum of electronic and thermal Enthalpies -1249.098511 Eh
Sum of electronic and thermal Free Energies -1249.171880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5982 -1.4204 0.0089 8.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3712 -150.8347 -158.4679 0.0111 0.1441 0.1333

Report data Creative Commons License
This HTML file Creative Commons License