GENERAL INFO

Title: 000234992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H3Cl4NO2S
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: -2749.06780956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4902 3.2977 -1.1606 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7147 -132.3013 -124.4513 -5.9599 0.9371 -2.9460

JOB |

Energies

Energy Value Units
SCF Done: -2749.06783895 Eh
Zero-point correction 0.096253 Eh
Thermal correction to Energy 0.111641 Eh
Thermal correction to Enthalpy 0.112585 Eh
Thermal correction to Gibbs Free Energy 0.050782 Eh
Sum of electronic and zero-point Energies -2748.971586 Eh
Sum of electronic and thermal Energies -2748.956198 Eh
Sum of electronic and thermal Enthalpies -2748.955254 Eh
Sum of electronic and thermal Free Energies -2749.017056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3436 -3.2887 -1.2364 3.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8729 -134.6354 -124.1280 -4.4013 -0.6035 2.6472

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