GENERAL INFO

Title: 000237748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5Cl3S2
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: -2331.08900148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4565 -0.2383 -0.1443 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9953 -92.7241 -88.2174 0.5128 4.2710 0.5190

JOB |

Energies

Energy Value Units
SCF Done: -2331.08896448 Eh
Zero-point correction 0.083603 Eh
Thermal correction to Energy 0.094014 Eh
Thermal correction to Enthalpy 0.094958 Eh
Thermal correction to Gibbs Free Energy 0.046265 Eh
Sum of electronic and zero-point Energies -2331.005361 Eh
Sum of electronic and thermal Energies -2330.994951 Eh
Sum of electronic and thermal Enthalpies -2330.994007 Eh
Sum of electronic and thermal Free Energies -2331.042699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4484 -0.2298 0.2834 3.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3217 -92.7475 -87.8633 -0.4542 4.5415 -0.4072

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