GENERAL INFO

Title: 000036968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 F 4 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: -2214.50341030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2985 1.4597 0.5961 7.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9177 -122.4976 -129.9852 -1.0501 1.0738 -0.6837

JOB |

Energies

Energy Value Units
SCF Done: -2214.50327592 Eh
Zero-point correction 0.159861 Eh
Thermal correction to Energy 0.178464 Eh
Thermal correction to Enthalpy 0.179408 Eh
Thermal correction to Gibbs Free Energy 0.110605 Eh
Sum of electronic and zero-point Energies -2214.343415 Eh
Sum of electronic and thermal Energies -2214.324812 Eh
Sum of electronic and thermal Enthalpies -2214.323868 Eh
Sum of electronic and thermal Free Energies -2214.392671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4011 0.5304 -0.8344 7.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5929 -123.1285 -130.0530 -1.0985 1.2261 1.3499

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