GENERAL INFO

Title: 000268160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClS
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: -1323.59420284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5830 -0.1205 -1.0524 1.2091

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9349 -99.7072 -100.2371 5.3544 -5.3764 0.8137

JOB |

Energies

Energy Value Units
SCF Done: -1323.59415403 Eh
Zero-point correction 0.236746 Eh
Thermal correction to Energy 0.251245 Eh
Thermal correction to Enthalpy 0.252189 Eh
Thermal correction to Gibbs Free Energy 0.190729 Eh
Sum of electronic and zero-point Energies -1323.357408 Eh
Sum of electronic and thermal Energies -1323.342909 Eh
Sum of electronic and thermal Enthalpies -1323.341965 Eh
Sum of electronic and thermal Free Energies -1323.403425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6445 -0.9241 0.4381 1.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7655 -101.0875 -99.3345 -6.3906 -0.8800 -1.9357

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