GENERAL INFO

Title: 000142835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1623.86999549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 3.6042 -1.7989 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7920 -70.1651 -77.6656 -2.1258 0.8220 -4.7117

JOB |

Energies

Energy Value Units
SCF Done: -1623.86995078 Eh
Zero-point correction 0.098186 Eh
Thermal correction to Energy 0.108344 Eh
Thermal correction to Enthalpy 0.109288 Eh
Thermal correction to Gibbs Free Energy 0.061183 Eh
Sum of electronic and zero-point Energies -1623.771765 Eh
Sum of electronic and thermal Energies -1623.761607 Eh
Sum of electronic and thermal Enthalpies -1623.760663 Eh
Sum of electronic and thermal Free Energies -1623.808768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2526 -3.2742 -2.6129 5.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6979 -71.2162 -75.5404 -2.6858 -2.3691 6.2104

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