GENERAL INFO

Title: 000017909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1698.78964229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1698 -2.8250 -0.1379 5.8929

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8081 -81.4617 -91.0570 3.4053 -0.2786 -0.4537

JOB |

Energies

Energy Value Units
SCF Done: -1698.78959781 Eh
Zero-point correction 0.086801 Eh
Thermal correction to Energy 0.097953 Eh
Thermal correction to Enthalpy 0.098897 Eh
Thermal correction to Gibbs Free Energy 0.047660 Eh
Sum of electronic and zero-point Energies -1698.702797 Eh
Sum of electronic and thermal Energies -1698.691645 Eh
Sum of electronic and thermal Enthalpies -1698.690700 Eh
Sum of electronic and thermal Free Energies -1698.741938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8406 3.3122 0.5733 5.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7416 -79.4285 -90.9993 3.6749 -0.4766 1.2615

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