GENERAL INFO

Title: 000080045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1738.01926885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 -0.0525 -4.1887 5.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1861 -88.2144 -95.7626 0.1319 9.8330 -0.1591

JOB |

Energies

Energy Value Units
SCF Done: -1738.01927759 Eh
Zero-point correction 0.113904 Eh
Thermal correction to Energy 0.126514 Eh
Thermal correction to Enthalpy 0.127459 Eh
Thermal correction to Gibbs Free Energy 0.072049 Eh
Sum of electronic and zero-point Energies -1737.905373 Eh
Sum of electronic and thermal Energies -1737.892763 Eh
Sum of electronic and thermal Enthalpies -1737.891819 Eh
Sum of electronic and thermal Free Energies -1737.947228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5475 -0.1261 -4.2965 5.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0971 -88.2237 -97.2893 0.2873 9.6118 -0.3336

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