GENERAL INFO

Title: 000247187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl3O2S
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: -2084.56835894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5850 2.6288 0.6172 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5723 -91.4862 -82.1794 -8.5437 -5.0299 -3.4587

JOB |

Energies

Energy Value Units
SCF Done: -2084.56834737 Eh
Zero-point correction 0.110313 Eh
Thermal correction to Energy 0.123398 Eh
Thermal correction to Enthalpy 0.124342 Eh
Thermal correction to Gibbs Free Energy 0.067744 Eh
Sum of electronic and zero-point Energies -2084.458034 Eh
Sum of electronic and thermal Energies -2084.444950 Eh
Sum of electronic and thermal Enthalpies -2084.444005 Eh
Sum of electronic and thermal Free Energies -2084.500604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6601 -2.0529 -1.6842 3.1316

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3033 -88.2040 -84.9021 7.6730 7.5637 -5.6785

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