GENERAL INFO

Title: 000215303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl2N5O2
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: -1921.03250307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -4.7696 -0.7727 4.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1661 -171.3806 -154.9495 0.5206 1.3552 6.0584

JOB |

Energies

Energy Value Units
SCF Done: -1921.03258037 Eh
Zero-point correction 0.243173 Eh
Thermal correction to Energy 0.264215 Eh
Thermal correction to Enthalpy 0.265159 Eh
Thermal correction to Gibbs Free Energy 0.188108 Eh
Sum of electronic and zero-point Energies -1920.789407 Eh
Sum of electronic and thermal Energies -1920.768366 Eh
Sum of electronic and thermal Enthalpies -1920.767421 Eh
Sum of electronic and thermal Free Energies -1920.844472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 4.5695 0.6680 4.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7676 -167.8371 -155.2753 -5.4239 0.0959 6.5213

Report data Creative Commons License
This HTML file Creative Commons License