GENERAL INFO

Title: 000097628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 F 1 O 3 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: -1451.76835438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 -0.1950 0.6015 2.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3017 -84.9302 -92.4593 2.0145 0.6625 0.9413

JOB |

Energies

Energy Value Units
SCF Done: -1451.76833593 Eh
Zero-point correction 0.097262 Eh
Thermal correction to Energy 0.109943 Eh
Thermal correction to Enthalpy 0.110887 Eh
Thermal correction to Gibbs Free Energy 0.055735 Eh
Sum of electronic and zero-point Energies -1451.671074 Eh
Sum of electronic and thermal Energies -1451.658393 Eh
Sum of electronic and thermal Enthalpies -1451.657449 Eh
Sum of electronic and thermal Free Energies -1451.712601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2604 0.0319 -0.6465 2.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9391 -85.2503 -92.5595 -4.2728 0.7030 0.0020

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