GENERAL INFO

Title: 000227304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6Cl2O2S
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: -1738.06023197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3963 0.0383 3.5611 6.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8446 -86.9530 -95.6279 0.0555 5.4197 -0.1134

JOB |

Energies

Energy Value Units
SCF Done: -1738.06022696 Eh
Zero-point correction 0.114505 Eh
Thermal correction to Energy 0.127377 Eh
Thermal correction to Enthalpy 0.128321 Eh
Thermal correction to Gibbs Free Energy 0.071936 Eh
Sum of electronic and zero-point Energies -1737.945722 Eh
Sum of electronic and thermal Energies -1737.932850 Eh
Sum of electronic and thermal Enthalpies -1737.931906 Eh
Sum of electronic and thermal Free Energies -1737.988291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1944 -0.0450 -3.8493 6.4653

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9813 -86.9528 -95.8984 -0.0750 -4.9859 -0.0896

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