GENERAL INFO

Title: 000142965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 3 O 2 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: -2082.00226321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3228 -3.1805 -0.3647 4.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0778 -77.5968 -91.2911 -1.8232 0.9219 -3.8000

JOB |

Energies

Energy Value Units
SCF Done: -2082.00225056 Eh
Zero-point correction 0.064269 Eh
Thermal correction to Energy 0.075291 Eh
Thermal correction to Enthalpy 0.076235 Eh
Thermal correction to Gibbs Free Energy 0.025894 Eh
Sum of electronic and zero-point Energies -2081.937981 Eh
Sum of electronic and thermal Energies -2081.926959 Eh
Sum of electronic and thermal Enthalpies -2081.926015 Eh
Sum of electronic and thermal Free Energies -2081.976356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3235 -3.1377 0.6310 4.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6508 -79.7064 -88.0280 -1.7128 1.5362 -7.2523

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