GENERAL INFO

Title: 000269427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8Cl2O6S2
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: -2475.67695059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0136 5.2006 5.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8764 -143.4062 -147.6898 -1.1380 0.0114 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -2475.67694114 Eh
Zero-point correction 0.152147 Eh
Thermal correction to Energy 0.174339 Eh
Thermal correction to Enthalpy 0.175283 Eh
Thermal correction to Gibbs Free Energy 0.094486 Eh
Sum of electronic and zero-point Energies -2475.524794 Eh
Sum of electronic and thermal Energies -2475.502602 Eh
Sum of electronic and thermal Enthalpies -2475.501658 Eh
Sum of electronic and thermal Free Energies -2475.582455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0078 -5.2007 5.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2014 -143.0825 -146.8668 -4.7474 -0.0077 0.0039

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