GENERAL INFO

Title: 000022070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 O 1 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: -1550.00414983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0095 2.3687 -2.6670 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6588 -75.6782 -68.6240 -0.0081 0.0422 -0.2161

JOB |

Energies

Energy Value Units
SCF Done: -1550.00416929 Eh
Zero-point correction 0.115907 Eh
Thermal correction to Energy 0.127002 Eh
Thermal correction to Enthalpy 0.127946 Eh
Thermal correction to Gibbs Free Energy 0.075141 Eh
Sum of electronic and zero-point Energies -1549.888262 Eh
Sum of electronic and thermal Energies -1549.877167 Eh
Sum of electronic and thermal Enthalpies -1549.876223 Eh
Sum of electronic and thermal Free Energies -1549.929028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7613 3.4846 3.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6593 -74.3347 -69.8510 -0.0004 0.0004 3.2319

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