GENERAL INFO

Title: 000296348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClOS
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: -1280.97580285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1646 0.6282 -1.9016 2.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6550 -89.5229 -81.8280 3.6635 -7.5074 -3.0377

JOB |

Energies

Energy Value Units
SCF Done: -1280.97577512 Eh
Zero-point correction 0.154086 Eh
Thermal correction to Energy 0.166910 Eh
Thermal correction to Enthalpy 0.167854 Eh
Thermal correction to Gibbs Free Energy 0.109719 Eh
Sum of electronic and zero-point Energies -1280.821689 Eh
Sum of electronic and thermal Energies -1280.808865 Eh
Sum of electronic and thermal Enthalpies -1280.807921 Eh
Sum of electronic and thermal Free Energies -1280.866056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3739 1.7207 0.3186 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8963 -80.7174 -88.4209 -6.8663 -3.1375 4.9486

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