GENERAL INFO

Title: 000079116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 1 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: -1010.99279638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6268 -2.0551 -0.0302 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6972 -45.6914 -43.5194 -3.3036 -0.0117 0.0327

JOB |

Energies

Energy Value Units
SCF Done: -1010.99276933 Eh
Zero-point correction 0.045272 Eh
Thermal correction to Energy 0.051429 Eh
Thermal correction to Enthalpy 0.052373 Eh
Thermal correction to Gibbs Free Energy 0.013609 Eh
Sum of electronic and zero-point Energies -1010.947498 Eh
Sum of electronic and thermal Energies -1010.941341 Eh
Sum of electronic and thermal Enthalpies -1010.940396 Eh
Sum of electronic and thermal Free Energies -1010.979160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7228 -1.9754 0.0328 2.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8500 -45.8916 -43.5191 3.5144 -0.0051 -0.0304

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