GENERAL INFO

Title: 000096676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 O 2 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: -2634.63464138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4671 -0.4407 -2.6494 7.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7463 -121.2292 -131.4223 0.1411 1.9289 -1.4551

JOB |

Energies

Energy Value Units
SCF Done: -2634.63465622 Eh
Zero-point correction 0.131709 Eh
Thermal correction to Energy 0.149433 Eh
Thermal correction to Enthalpy 0.150377 Eh
Thermal correction to Gibbs Free Energy 0.081039 Eh
Sum of electronic and zero-point Energies -2634.502947 Eh
Sum of electronic and thermal Energies -2634.485223 Eh
Sum of electronic and thermal Enthalpies -2634.484279 Eh
Sum of electronic and thermal Free Energies -2634.553617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2615 3.1747 -0.4000 7.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8978 -131.1926 -121.3670 5.8858 -0.8736 1.8646

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