GENERAL INFO

Title: 000228636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3O2S
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: -2236.64271203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7579 -0.0452 3.3255 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2510 -107.9222 -119.0009 -0.1074 5.0224 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -2236.64278765 Eh
Zero-point correction 0.130727 Eh
Thermal correction to Energy 0.145619 Eh
Thermal correction to Enthalpy 0.146563 Eh
Thermal correction to Gibbs Free Energy 0.086245 Eh
Sum of electronic and zero-point Energies -2236.512061 Eh
Sum of electronic and thermal Energies -2236.497169 Eh
Sum of electronic and thermal Enthalpies -2236.496225 Eh
Sum of electronic and thermal Free Energies -2236.556542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5241 -3.3849 1.4969 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0647 -118.4102 -110.2365 -1.8185 0.7774 4.9257

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