GENERAL INFO

Title: 000015385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -1546.57701146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5470 -0.5635 -0.0200 3.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6688 -65.1762 -67.0778 -1.9724 -0.0684 0.0565

JOB |

Energies

Energy Value Units
SCF Done: -1546.57698401 Eh
Zero-point correction 0.064083 Eh
Thermal correction to Energy 0.073377 Eh
Thermal correction to Enthalpy 0.074321 Eh
Thermal correction to Gibbs Free Energy 0.027369 Eh
Sum of electronic and zero-point Energies -1546.512901 Eh
Sum of electronic and thermal Energies -1546.503607 Eh
Sum of electronic and thermal Enthalpies -1546.502663 Eh
Sum of electronic and thermal Free Energies -1546.549615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5022 0.7954 -0.0063 3.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2323 -65.8171 -67.0795 -3.2051 -0.0008 -0.0056

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