GENERAL INFO

Title: 000123418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 F 3 O 2 S 1
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: -2074.74069335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2880 2.5542 0.9806 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0558 -124.2209 -107.8784 -5.6425 -4.6758 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -2074.74069463 Eh
Zero-point correction 0.116757 Eh
Thermal correction to Energy 0.133398 Eh
Thermal correction to Enthalpy 0.134342 Eh
Thermal correction to Gibbs Free Energy 0.069518 Eh
Sum of electronic and zero-point Energies -2074.623937 Eh
Sum of electronic and thermal Energies -2074.607297 Eh
Sum of electronic and thermal Enthalpies -2074.606353 Eh
Sum of electronic and thermal Free Energies -2074.671176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2346 -2.7368 0.5848 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8371 -123.8528 -109.0779 -6.1987 3.6842 -4.5930

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