GENERAL INFO

Title: 000142626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -2083.24072634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1945 -3.8718 -0.3480 5.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0736 -80.1735 -90.3856 -2.1712 2.4621 -3.4921

JOB |

Energies

Energy Value Units
SCF Done: -2083.24077587 Eh
Zero-point correction 0.088160 Eh
Thermal correction to Energy 0.099444 Eh
Thermal correction to Enthalpy 0.100388 Eh
Thermal correction to Gibbs Free Energy 0.050030 Eh
Sum of electronic and zero-point Energies -2083.152616 Eh
Sum of electronic and thermal Energies -2083.141332 Eh
Sum of electronic and thermal Enthalpies -2083.140387 Eh
Sum of electronic and thermal Free Energies -2083.190746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1244 -3.9358 0.2569 5.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3573 -80.1716 -89.3845 -2.7357 3.2184 -4.6482

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