GENERAL INFO

Title: 000233708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11ClO2S
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: -1243.16266746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2795 -1.5317 -2.3370 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6489 -68.3383 -81.3156 2.6176 5.4837 2.1532

JOB |

Energies

Energy Value Units
SCF Done: -1243.16259288 Eh
Zero-point correction 0.164081 Eh
Thermal correction to Energy 0.176762 Eh
Thermal correction to Enthalpy 0.177706 Eh
Thermal correction to Gibbs Free Energy 0.122604 Eh
Sum of electronic and zero-point Energies -1242.998512 Eh
Sum of electronic and thermal Energies -1242.985831 Eh
Sum of electronic and thermal Enthalpies -1242.984887 Eh
Sum of electronic and thermal Free Energies -1243.039989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4494 2.5209 0.8071 3.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7462 -77.4718 -71.7787 5.5432 -0.1864 5.5835

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