GENERAL INFO

Title: 000207915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 1 S 2
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: -2099.08578009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5199 -1.0331 2.2959 2.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3114 -102.2223 -103.7722 10.9635 5.6373 2.3476

JOB |

Energies

Energy Value Units
SCF Done: -2099.08583538 Eh
Zero-point correction 0.117381 Eh
Thermal correction to Energy 0.130909 Eh
Thermal correction to Enthalpy 0.131853 Eh
Thermal correction to Gibbs Free Energy 0.074400 Eh
Sum of electronic and zero-point Energies -2098.968455 Eh
Sum of electronic and thermal Energies -2098.954927 Eh
Sum of electronic and thermal Enthalpies -2098.953983 Eh
Sum of electronic and thermal Free Energies -2099.011435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8853 -0.9965 2.0257 2.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0004 -99.7251 -104.7913 10.9390 5.8696 2.0143

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