GENERAL INFO

Title: 000278974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21Cl4N3O2S
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: -3439.88437210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8956 0.3101 2.7828 4.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4766 -232.1029 -227.8029 -26.9396 13.7878 -11.6888

JOB |

Energies

Energy Value Units
SCF Done: -3439.88432341 Eh
Zero-point correction 0.391882 Eh
Thermal correction to Energy 0.425362 Eh
Thermal correction to Enthalpy 0.426306 Eh
Thermal correction to Gibbs Free Energy 0.316083 Eh
Sum of electronic and zero-point Energies -3439.492442 Eh
Sum of electronic and thermal Energies -3439.458961 Eh
Sum of electronic and thermal Enthalpies -3439.458017 Eh
Sum of electronic and thermal Free Energies -3439.568240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3456 0.6863 -3.2023 4.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0609 -233.4654 -236.0567 27.5353 -4.9200 -6.5782

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