GENERAL INFO

Title: 000010109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1625.07011018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -3.0348 0.0003 3.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8146 -80.0821 -81.4358 0.0022 0.0317 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1625.07011023 Eh
Zero-point correction 0.119387 Eh
Thermal correction to Energy 0.130738 Eh
Thermal correction to Enthalpy 0.131683 Eh
Thermal correction to Gibbs Free Energy 0.078734 Eh
Sum of electronic and zero-point Energies -1624.950724 Eh
Sum of electronic and thermal Energies -1624.939372 Eh
Sum of electronic and thermal Enthalpies -1624.938428 Eh
Sum of electronic and thermal Free Energies -1624.991376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.0348 -0.0009 3.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8148 -80.8231 -81.4356 -0.0007 0.0093 0.0016

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