GENERAL INFO

Title: 000216039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21ClO2S
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: -1743.87180769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 -1.6187 2.0151 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8853 -139.9404 -153.0780 0.9259 6.5210 8.5178

JOB |

Energies

Energy Value Units
SCF Done: -1743.87175155 Eh
Zero-point correction 0.348523 Eh
Thermal correction to Energy 0.372055 Eh
Thermal correction to Enthalpy 0.372999 Eh
Thermal correction to Gibbs Free Energy 0.290870 Eh
Sum of electronic and zero-point Energies -1743.523229 Eh
Sum of electronic and thermal Energies -1743.499697 Eh
Sum of electronic and thermal Enthalpies -1743.498753 Eh
Sum of electronic and thermal Free Energies -1743.580881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1911 1.5277 2.0705 2.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9759 -139.8012 -152.1639 -2.0443 -5.7357 -8.9026

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