GENERAL INFO

Title: 000229490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2O8S2
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: -2861.53245779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2695 7.2642 -0.4492 7.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5607 -202.4852 -184.4444 0.3159 9.3175 -2.2937

JOB |

Energies

Energy Value Units
SCF Done: -2861.53233999 Eh
Zero-point correction 0.334376 Eh
Thermal correction to Energy 0.363190 Eh
Thermal correction to Enthalpy 0.364134 Eh
Thermal correction to Gibbs Free Energy 0.271580 Eh
Sum of electronic and zero-point Energies -2861.197964 Eh
Sum of electronic and thermal Energies -2861.169150 Eh
Sum of electronic and thermal Enthalpies -2861.168206 Eh
Sum of electronic and thermal Free Energies -2861.260760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 6.9309 -0.1572 7.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7142 -198.7611 -190.0983 0.8304 10.9270 -0.6872

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