GENERAL INFO

Title: 000149267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 1 S 1
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: -2083.14061488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 -1.7881 -0.3401 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0631 -95.3238 -90.3289 9.6346 1.9017 0.7830

JOB |

Energies

Energy Value Units
SCF Done: -2083.14064457 Eh
Zero-point correction 0.073418 Eh
Thermal correction to Energy 0.085019 Eh
Thermal correction to Enthalpy 0.085963 Eh
Thermal correction to Gibbs Free Energy 0.034346 Eh
Sum of electronic and zero-point Energies -2083.067226 Eh
Sum of electronic and thermal Energies -2083.055625 Eh
Sum of electronic and thermal Enthalpies -2083.054681 Eh
Sum of electronic and thermal Free Energies -2083.106299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 1.8271 0.0007 1.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2029 -97.0018 -90.8222 -10.1955 -0.0066 -0.0028

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