GENERAL INFO

Title: 000245817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3O2S
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: -2235.62461052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6182 2.8714 0.3250 3.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9415 -106.4521 -110.5734 -0.4830 -4.4402 -0.5147

JOB |

Energies

Energy Value Units
SCF Done: -2235.62460978 Eh
Zero-point correction 0.111680 Eh
Thermal correction to Energy 0.125905 Eh
Thermal correction to Enthalpy 0.126850 Eh
Thermal correction to Gibbs Free Energy 0.067729 Eh
Sum of electronic and zero-point Energies -2235.512930 Eh
Sum of electronic and thermal Energies -2235.498704 Eh
Sum of electronic and thermal Enthalpies -2235.497760 Eh
Sum of electronic and thermal Free Energies -2235.556881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7221 2.7749 -0.3101 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5563 -105.8496 -110.5319 2.9803 -4.5429 0.8719

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