GENERAL INFO

Title: 000270337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H2Cl2O8S2
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: -2393.86343686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -0.3260 -3.9530 3.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8421 -112.4888 -111.9276 -4.0797 0.6881 0.0621

JOB |

Energies

Energy Value Units
SCF Done: -2393.86344464 Eh
Zero-point correction 0.057991 Eh
Thermal correction to Energy 0.076974 Eh
Thermal correction to Enthalpy 0.077919 Eh
Thermal correction to Gibbs Free Energy 0.003763 Eh
Sum of electronic and zero-point Energies -2393.805454 Eh
Sum of electronic and thermal Energies -2393.786470 Eh
Sum of electronic and thermal Enthalpies -2393.785526 Eh
Sum of electronic and thermal Free Energies -2393.859682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 3.9657 -0.0845 3.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0842 -109.3246 -113.2569 0.0310 -5.7183 -0.0791

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