GENERAL INFO

Title: 000162306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1 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: -1662.96452871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3175 -3.4912 1.8849 3.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9490 -88.2683 -86.0549 11.8119 -6.3067 0.3654

JOB |

Energies

Energy Value Units
SCF Done: -1662.96453860 Eh
Zero-point correction 0.109641 Eh
Thermal correction to Energy 0.121378 Eh
Thermal correction to Enthalpy 0.122322 Eh
Thermal correction to Gibbs Free Energy 0.070611 Eh
Sum of electronic and zero-point Energies -1662.854897 Eh
Sum of electronic and thermal Energies -1662.843161 Eh
Sum of electronic and thermal Enthalpies -1662.842216 Eh
Sum of electronic and thermal Free Energies -1662.893928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4368 -3.5732 1.6979 3.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8557 -87.1021 -86.1201 12.4357 -5.8915 0.0663

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