GENERAL INFO

Title: 000188427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 2 O 4 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: -1887.14537615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4976 -2.5217 -0.2032 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4245 -99.7566 -105.8610 10.2708 0.0368 -0.4790

JOB |

Energies

Energy Value Units
SCF Done: -1887.14540481 Eh
Zero-point correction 0.100112 Eh
Thermal correction to Energy 0.114271 Eh
Thermal correction to Enthalpy 0.115216 Eh
Thermal correction to Gibbs Free Energy 0.056079 Eh
Sum of electronic and zero-point Energies -1887.045293 Eh
Sum of electronic and thermal Energies -1887.031133 Eh
Sum of electronic and thermal Enthalpies -1887.030189 Eh
Sum of electronic and thermal Free Energies -1887.089326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3142 -2.8307 -0.0460 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6821 -97.1932 -105.8631 10.7841 1.1622 -0.3793

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