GENERAL INFO

Title: 000113469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 1 F 1 O 5 S 2
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: -2001.05614352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8310 8.4610 0.3536 8.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6544 -105.8909 -122.2229 12.9059 -0.5863 0.4007

JOB |

Energies

Energy Value Units
SCF Done: -2001.05612269 Eh
Zero-point correction 0.126472 Eh
Thermal correction to Energy 0.144240 Eh
Thermal correction to Enthalpy 0.145185 Eh
Thermal correction to Gibbs Free Energy 0.078588 Eh
Sum of electronic and zero-point Energies -2000.929651 Eh
Sum of electronic and thermal Energies -2000.911882 Eh
Sum of electronic and thermal Enthalpies -2000.910938 Eh
Sum of electronic and thermal Free Energies -2000.977534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4789 8.5550 0.6296 8.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3437 -101.7650 -122.3094 10.5788 0.8023 -0.0186

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