GENERAL INFO

Title: 000258195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13ClOS
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: -1169.19571453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8852 2.3831 -0.7015 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1380 -68.6086 -75.5972 6.3684 -7.0779 2.6590

JOB |

Energies

Energy Value Units
SCF Done: -1169.19570195 Eh
Zero-point correction 0.182134 Eh
Thermal correction to Energy 0.194425 Eh
Thermal correction to Enthalpy 0.195369 Eh
Thermal correction to Gibbs Free Energy 0.141471 Eh
Sum of electronic and zero-point Energies -1169.013568 Eh
Sum of electronic and thermal Energies -1169.001277 Eh
Sum of electronic and thermal Enthalpies -1169.000333 Eh
Sum of electronic and thermal Free Energies -1169.054231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0634 1.2308 1.8963 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5698 -74.2403 -67.7836 8.9221 2.5382 1.0761

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