GENERAL INFO

Title: 000040626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 O 2 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: -1830.07485216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5775 1.8511 -1.2777 6.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2980 -102.2280 -122.5135 -2.6349 -7.0683 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -1830.07485104 Eh
Zero-point correction 0.170796 Eh
Thermal correction to Energy 0.186864 Eh
Thermal correction to Enthalpy 0.187808 Eh
Thermal correction to Gibbs Free Energy 0.125903 Eh
Sum of electronic and zero-point Energies -1829.904055 Eh
Sum of electronic and thermal Energies -1829.887987 Eh
Sum of electronic and thermal Enthalpies -1829.887043 Eh
Sum of electronic and thermal Free Energies -1829.948948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7164 1.5791 0.8498 6.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5196 -102.0838 -122.5270 -1.1589 -8.1013 -2.3769

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