GENERAL INFO

Title: 000242276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClO2S
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: -1473.89784249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4423 0.0017 -0.3113 1.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2042 -107.5714 -107.5382 10.0228 4.6514 -5.2475

JOB |

Energies

Energy Value Units
SCF Done: -1473.89781563 Eh
Zero-point correction 0.243254 Eh
Thermal correction to Energy 0.260953 Eh
Thermal correction to Enthalpy 0.261898 Eh
Thermal correction to Gibbs Free Energy 0.189538 Eh
Sum of electronic and zero-point Energies -1473.654561 Eh
Sum of electronic and thermal Energies -1473.636862 Eh
Sum of electronic and thermal Enthalpies -1473.635918 Eh
Sum of electronic and thermal Free Energies -1473.708277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4472 0.0613 -0.2857 1.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1963 -111.3773 -104.4066 11.5794 -1.3414 4.2643

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