GENERAL INFO

Title: 000229466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O2S
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: -1816.68132276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2521 -0.2857 4.0827 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8223 -106.7252 -107.5846 -5.6335 13.9859 -0.5847

JOB |

Energies

Energy Value Units
SCF Done: -1816.68129413 Eh
Zero-point correction 0.171667 Eh
Thermal correction to Energy 0.186800 Eh
Thermal correction to Enthalpy 0.187744 Eh
Thermal correction to Gibbs Free Energy 0.126838 Eh
Sum of electronic and zero-point Energies -1816.509627 Eh
Sum of electronic and thermal Energies -1816.494494 Eh
Sum of electronic and thermal Enthalpies -1816.493550 Eh
Sum of electronic and thermal Free Energies -1816.554456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0369 -2.6406 3.4003 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7163 -106.0163 -107.5536 4.7063 -15.0307 -2.2348

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