GENERAL INFO

Title: 000257523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H3Cl3O2S2
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: -2403.90742144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 2.0307 -3.1657 4.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8421 -94.7713 -90.6731 -7.9845 7.6270 0.0722

JOB |

Energies

Energy Value Units
SCF Done: -2403.90744785 Eh
Zero-point correction 0.052844 Eh
Thermal correction to Energy 0.065476 Eh
Thermal correction to Enthalpy 0.066420 Eh
Thermal correction to Gibbs Free Energy 0.011834 Eh
Sum of electronic and zero-point Energies -2403.854604 Eh
Sum of electronic and thermal Energies -2403.841972 Eh
Sum of electronic and thermal Enthalpies -2403.841028 Eh
Sum of electronic and thermal Free Energies -2403.895613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 4.0889 0.4509 4.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5439 -86.2428 -92.9284 12.8031 -1.9361 0.2547

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