GENERAL INFO

Title: 000077336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 3 O 4 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: -2346.51421199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5627 -1.3443 0.2942 3.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9148 -105.9068 -117.3919 -11.5424 -0.4287 -0.4570

JOB |

Energies

Energy Value Units
SCF Done: -2346.51418729 Eh
Zero-point correction 0.090384 Eh
Thermal correction to Energy 0.105818 Eh
Thermal correction to Enthalpy 0.106762 Eh
Thermal correction to Gibbs Free Energy 0.045004 Eh
Sum of electronic and zero-point Energies -2346.423803 Eh
Sum of electronic and thermal Energies -2346.408370 Eh
Sum of electronic and thermal Enthalpies -2346.407425 Eh
Sum of electronic and thermal Free Energies -2346.469184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6971 0.9533 -0.0924 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6723 -104.0983 -117.4760 8.4713 2.2902 -0.1495

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