GENERAL INFO

Title: 000100581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 O 3 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: -1201.55801567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6304 3.3824 1.0817 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8583 -64.7587 -67.5598 4.9499 1.4958 1.0059

JOB |

Energies

Energy Value Units
SCF Done: -1201.55797762 Eh
Zero-point correction 0.103373 Eh
Thermal correction to Energy 0.114294 Eh
Thermal correction to Enthalpy 0.115239 Eh
Thermal correction to Gibbs Free Energy 0.064444 Eh
Sum of electronic and zero-point Energies -1201.454605 Eh
Sum of electronic and thermal Energies -1201.443683 Eh
Sum of electronic and thermal Enthalpies -1201.442739 Eh
Sum of electronic and thermal Free Energies -1201.493533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3218 -3.7495 0.2835 4.4192

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1661 -65.2675 -67.8480 2.9471 0.0896 -0.3193

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