GENERAL INFO

Title: 000248630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3S
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: -2086.51332138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1969 -0.5026 0.1287 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4787 -91.7335 -101.7155 -0.8342 3.1760 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -2086.51330732 Eh
Zero-point correction 0.125184 Eh
Thermal correction to Energy 0.138269 Eh
Thermal correction to Enthalpy 0.139213 Eh
Thermal correction to Gibbs Free Energy 0.083289 Eh
Sum of electronic and zero-point Energies -2086.388123 Eh
Sum of electronic and thermal Energies -2086.375038 Eh
Sum of electronic and thermal Enthalpies -2086.374094 Eh
Sum of electronic and thermal Free Energies -2086.430018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2290 -0.2519 -0.0399 3.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7920 -91.7083 -101.4880 0.4869 3.0098 -0.8912

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