GENERAL INFO

Title: 000245153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148702
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: -3378.74337258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5105 9.5635 -3.1801 11.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8926 -193.7368 -222.0535 9.2159 -20.1384 4.0093

JOB |

Energies

Energy Value Units
SCF Done: -3378.74337791 Eh
Zero-point correction 0.345247 Eh
Thermal correction to Energy 0.377017 Eh
Thermal correction to Enthalpy 0.377961 Eh
Thermal correction to Gibbs Free Energy 0.276459 Eh
Sum of electronic and zero-point Energies -3378.398131 Eh
Sum of electronic and thermal Energies -3378.366361 Eh
Sum of electronic and thermal Enthalpies -3378.365417 Eh
Sum of electronic and thermal Free Energies -3378.466919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2493 9.6241 0.5213 11.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4196 -197.7106 -218.8068 -20.8927 -14.9526 -14.3150

Report data Creative Commons License
This HTML file Creative Commons License