GENERAL INFO

Title: 000234786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16Cl2O4S2
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: -2786.85628171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0084 8.3567 8.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5309 -179.7340 -205.9728 -0.0933 0.0000 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -2786.85628170 Eh
Zero-point correction 0.306532 Eh
Thermal correction to Energy 0.332718 Eh
Thermal correction to Enthalpy 0.333662 Eh
Thermal correction to Gibbs Free Energy 0.245885 Eh
Sum of electronic and zero-point Energies -2786.549749 Eh
Sum of electronic and thermal Energies -2786.523564 Eh
Sum of electronic and thermal Enthalpies -2786.522620 Eh
Sum of electronic and thermal Free Energies -2786.610396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0020 8.3567 8.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5309 -179.7340 -204.9731 -0.0920 0.0001 -0.0023

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