GENERAL INFO

Title: 000242565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18Cl4N4O2S
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: -3378.73918473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5096 -14.3092 -4.1298 16.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9899 -238.9818 -220.2383 20.2715 -0.1612 3.8164

JOB |

Energies

Energy Value Units
SCF Done: -3378.73907937 Eh
Zero-point correction 0.346559 Eh
Thermal correction to Energy 0.377019 Eh
Thermal correction to Enthalpy 0.377963 Eh
Thermal correction to Gibbs Free Energy 0.278389 Eh
Sum of electronic and zero-point Energies -3378.392520 Eh
Sum of electronic and thermal Energies -3378.362060 Eh
Sum of electronic and thermal Enthalpies -3378.361116 Eh
Sum of electronic and thermal Free Energies -3378.460690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6393 5.7556 -7.6854 16.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8258 -207.6505 -211.2855 -27.1107 6.6026 -9.8567

Report data Creative Commons License
This HTML file Creative Commons License