GENERAL INFO

Title: 000229935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O2S
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: -1894.00755818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8024 0.2816 -1.7080 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4802 -102.4941 -128.1530 -10.9889 3.9745 -7.0162

JOB |

Energies

Energy Value Units
SCF Done: -1894.00749008 Eh
Zero-point correction 0.205770 Eh
Thermal correction to Energy 0.221183 Eh
Thermal correction to Enthalpy 0.222128 Eh
Thermal correction to Gibbs Free Energy 0.159525 Eh
Sum of electronic and zero-point Energies -1893.801720 Eh
Sum of electronic and thermal Energies -1893.786307 Eh
Sum of electronic and thermal Enthalpies -1893.785362 Eh
Sum of electronic and thermal Free Energies -1893.847965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6864 -1.7555 0.2956 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4645 -120.0667 -109.5119 5.4514 6.9155 14.7977

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