GENERAL INFO

Title: 000246179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18Cl2O2S2
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: -2257.52661915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8890 4.1876 0.7364 5.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5427 -131.3059 -139.0070 9.6774 -6.6313 5.0834

JOB |

Energies

Energy Value Units
SCF Done: -2257.52649509 Eh
Zero-point correction 0.268674 Eh
Thermal correction to Energy 0.289490 Eh
Thermal correction to Enthalpy 0.290434 Eh
Thermal correction to Gibbs Free Energy 0.212219 Eh
Sum of electronic and zero-point Energies -2257.257821 Eh
Sum of electronic and thermal Energies -2257.237005 Eh
Sum of electronic and thermal Enthalpies -2257.236061 Eh
Sum of electronic and thermal Free Energies -2257.314276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 -4.5185 -1.6580 5.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7917 -125.3838 -137.1130 -13.0695 5.1294 6.5558

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