GENERAL INFO

Title: 000109208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 2 O 3 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: -1857.22839417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9521 0.2905 -0.3493 2.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4135 -120.3563 -113.3295 11.2201 17.5662 4.3326

JOB |

Energies

Energy Value Units
SCF Done: -1857.22835555 Eh
Zero-point correction 0.234224 Eh
Thermal correction to Energy 0.253026 Eh
Thermal correction to Enthalpy 0.253970 Eh
Thermal correction to Gibbs Free Energy 0.181953 Eh
Sum of electronic and zero-point Energies -1856.994131 Eh
Sum of electronic and thermal Energies -1856.975329 Eh
Sum of electronic and thermal Enthalpies -1856.974385 Eh
Sum of electronic and thermal Free Energies -1857.046402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9330 0.4153 0.3818 2.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8121 -122.0567 -110.9333 -8.0890 19.5005 -2.7227

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