GENERAL INFO

Title: 000015410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -1585.83375566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7031 1.7266 -1.5697 5.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0496 -72.5740 -72.6019 -6.6775 1.8101 0.4534

JOB |

Energies

Energy Value Units
SCF Done: -1585.83368380 Eh
Zero-point correction 0.092180 Eh
Thermal correction to Energy 0.102744 Eh
Thermal correction to Enthalpy 0.103688 Eh
Thermal correction to Gibbs Free Energy 0.052765 Eh
Sum of electronic and zero-point Energies -1585.741504 Eh
Sum of electronic and thermal Energies -1585.730940 Eh
Sum of electronic and thermal Enthalpies -1585.729996 Eh
Sum of electronic and thermal Free Energies -1585.780919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6078 -0.9533 -2.3285 5.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3777 -72.2743 -72.3038 -7.3063 -3.6246 0.4863

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