GENERAL INFO

Title: 000237758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl4NO2S
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: -2828.79157444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6644 -1.0640 0.9602 1.5798

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0108 -154.8411 -128.1621 5.5237 7.7158 9.2255

JOB |

Energies

Energy Value Units
SCF Done: -2828.79155617 Eh
Zero-point correction 0.174392 Eh
Thermal correction to Energy 0.193821 Eh
Thermal correction to Enthalpy 0.194765 Eh
Thermal correction to Gibbs Free Energy 0.122255 Eh
Sum of electronic and zero-point Energies -2828.617165 Eh
Sum of electronic and thermal Energies -2828.597735 Eh
Sum of electronic and thermal Enthalpies -2828.596791 Eh
Sum of electronic and thermal Free Energies -2828.669301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 -0.9497 -0.8621 1.5800

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3647 -153.1615 -132.5650 -8.4905 9.5224 -10.1361

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