GENERAL INFO

Title: 000262715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl3O2S2
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: -2481.36615444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1992 -1.5658 0.3956 2.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9347 -98.4875 -97.6555 9.0798 0.2454 3.3142

JOB |

Energies

Energy Value Units
SCF Done: -2481.36614342 Eh
Zero-point correction 0.088622 Eh
Thermal correction to Energy 0.103146 Eh
Thermal correction to Enthalpy 0.104091 Eh
Thermal correction to Gibbs Free Energy 0.043120 Eh
Sum of electronic and zero-point Energies -2481.277521 Eh
Sum of electronic and thermal Energies -2481.262997 Eh
Sum of electronic and thermal Enthalpies -2481.262053 Eh
Sum of electronic and thermal Free Energies -2481.323023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0507 1.5975 0.6259 2.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9950 -96.3120 -98.4689 9.6237 1.1830 -3.0040

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