GENERAL INFO

Title: 000283877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl2O6S2
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: -2435.26852388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6183 -4.9966 -0.2726 5.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3687 -128.0073 -132.5330 9.9497 -0.4113 -0.3343

JOB |

Energies

Energy Value Units
SCF Done: -2435.26845524 Eh
Zero-point correction 0.107129 Eh
Thermal correction to Energy 0.125662 Eh
Thermal correction to Enthalpy 0.126606 Eh
Thermal correction to Gibbs Free Energy 0.056214 Eh
Sum of electronic and zero-point Energies -2435.161326 Eh
Sum of electronic and thermal Energies -2435.142793 Eh
Sum of electronic and thermal Enthalpies -2435.141849 Eh
Sum of electronic and thermal Free Energies -2435.212242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4868 5.0441 0.0744 5.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8761 -124.0161 -132.4873 9.6628 0.6948 -0.2371

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