GENERAL INFO

Title: 000175317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 5 O 4
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: -1228.54366012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1577 -3.6938 -5.9836 7.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5909 -147.2882 -155.6789 -27.8723 -15.6022 -2.1013

JOB |

Energies

Energy Value Units
SCF Done: -1228.54366736 Eh
Zero-point correction 0.275373 Eh
Thermal correction to Energy 0.298737 Eh
Thermal correction to Enthalpy 0.299682 Eh
Thermal correction to Gibbs Free Energy 0.219564 Eh
Sum of electronic and zero-point Energies -1228.268294 Eh
Sum of electronic and thermal Energies -1228.244930 Eh
Sum of electronic and thermal Enthalpies -1228.243986 Eh
Sum of electronic and thermal Free Energies -1228.324103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3868 4.3859 5.3583 7.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9956 -147.3613 -150.8152 28.8137 9.4553 -0.5328

Report data Creative Commons License
This HTML file Creative Commons License