GENERAL INFO

Title: 000252313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13Cl3O2S
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: -2240.37599287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1167 1.9136 0.4692 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7506 -106.4250 -116.2511 -5.0094 1.2492 2.8948

JOB |

Energies

Energy Value Units
SCF Done: -2240.37595589 Eh
Zero-point correction 0.200417 Eh
Thermal correction to Energy 0.217519 Eh
Thermal correction to Enthalpy 0.218463 Eh
Thermal correction to Gibbs Free Energy 0.152079 Eh
Sum of electronic and zero-point Energies -2240.175539 Eh
Sum of electronic and thermal Energies -2240.158437 Eh
Sum of electronic and thermal Enthalpies -2240.157493 Eh
Sum of electronic and thermal Free Energies -2240.223877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5366 1.1916 0.7145 2.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6143 -104.8136 -114.9597 -1.6541 2.2717 4.4621

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