GENERAL INFO

Title: 000055674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 2 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: -1622.80059760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6092 3.1254 -0.0906 4.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1919 -76.3934 -73.8328 4.1037 0.0446 -0.0290

JOB |

Energies

Energy Value Units
SCF Done: -1622.80059186 Eh
Zero-point correction 0.074705 Eh
Thermal correction to Energy 0.085454 Eh
Thermal correction to Enthalpy 0.086398 Eh
Thermal correction to Gibbs Free Energy 0.034270 Eh
Sum of electronic and zero-point Energies -1622.725886 Eh
Sum of electronic and thermal Energies -1622.715138 Eh
Sum of electronic and thermal Enthalpies -1622.714194 Eh
Sum of electronic and thermal Free Energies -1622.766322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6014 -3.1329 0.0532 4.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9407 -75.8896 -73.8538 6.2709 -0.2718 0.2204

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