GENERAL INFO

Title: 000256465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N4S
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: -2115.81837020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0023 1.7171 1.0294 10.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6728 -160.2892 -149.4842 -7.8993 -3.1164 -0.9792

JOB |

Energies

Energy Value Units
SCF Done: -2115.81835168 Eh
Zero-point correction 0.263061 Eh
Thermal correction to Energy 0.284823 Eh
Thermal correction to Enthalpy 0.285768 Eh
Thermal correction to Gibbs Free Energy 0.207097 Eh
Sum of electronic and zero-point Energies -2115.555291 Eh
Sum of electronic and thermal Energies -2115.533528 Eh
Sum of electronic and thermal Enthalpies -2115.532584 Eh
Sum of electronic and thermal Free Energies -2115.611255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0922 -1.3737 0.5494 10.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0693 -158.8275 -149.6930 -3.8324 0.7299 -2.1196

Report data Creative Commons License
This HTML file Creative Commons License