GENERAL INFO

Title: 000237554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144399
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: -1243.02855948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4568 0.1844 0.6498 7.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5127 -77.6553 -79.0707 -0.3626 -0.0368 0.1496

JOB |

Energies

Energy Value Units
SCF Done: -1243.02850001 Eh
Zero-point correction 0.165225 Eh
Thermal correction to Energy 0.176674 Eh
Thermal correction to Enthalpy 0.177618 Eh
Thermal correction to Gibbs Free Energy 0.126768 Eh
Sum of electronic and zero-point Energies -1242.863275 Eh
Sum of electronic and thermal Energies -1242.851826 Eh
Sum of electronic and thermal Enthalpies -1242.850882 Eh
Sum of electronic and thermal Free Energies -1242.901732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3718 0.8702 -0.9795 7.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8005 -78.2015 -78.9820 1.6693 -0.0159 0.6590

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