GENERAL INFO

Title: 000201451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 2 O 2 S 1
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: -2243.67758454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.9020 0.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6334 -183.7992 -171.4801 -4.5414 -0.0058 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -2243.67752812 Eh
Zero-point correction 0.387947 Eh
Thermal correction to Energy 0.414886 Eh
Thermal correction to Enthalpy 0.415830 Eh
Thermal correction to Gibbs Free Energy 0.329917 Eh
Sum of electronic and zero-point Energies -2243.289581 Eh
Sum of electronic and thermal Energies -2243.262642 Eh
Sum of electronic and thermal Enthalpies -2243.261698 Eh
Sum of electronic and thermal Free Energies -2243.347611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0002 0.9016 0.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7186 -182.7150 -171.6145 -6.9226 0.0014 0.0006

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