GENERAL INFO

Title: 000149213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 3 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -2005.91299267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 -2.9105 0.6151 3.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4412 -80.3585 -81.6349 -4.6472 1.5253 -2.5657

JOB |

Energies

Energy Value Units
SCF Done: -2005.91300077 Eh
Zero-point correction 0.052674 Eh
Thermal correction to Energy 0.063153 Eh
Thermal correction to Enthalpy 0.064097 Eh
Thermal correction to Gibbs Free Energy 0.013990 Eh
Sum of electronic and zero-point Energies -2005.860327 Eh
Sum of electronic and thermal Energies -2005.849848 Eh
Sum of electronic and thermal Enthalpies -2005.848903 Eh
Sum of electronic and thermal Free Energies -2005.899011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6780 -1.7433 -2.3691 3.0185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3451 -84.6006 -78.8646 2.6394 5.5735 -0.1277

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