GENERAL INFO

Title: 000181383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 3 O 1 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: -2122.33888989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5247 2.2087 -2.0421 3.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7019 -105.0248 -97.3663 -10.2308 6.5559 0.7698

JOB |

Energies

Energy Value Units
SCF Done: -2122.33889118 Eh
Zero-point correction 0.100155 Eh
Thermal correction to Energy 0.113121 Eh
Thermal correction to Enthalpy 0.114065 Eh
Thermal correction to Gibbs Free Energy 0.059507 Eh
Sum of electronic and zero-point Energies -2122.238736 Eh
Sum of electronic and thermal Energies -2122.225770 Eh
Sum of electronic and thermal Enthalpies -2122.224826 Eh
Sum of electronic and thermal Free Energies -2122.279384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -2.3695 1.9237 3.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1107 -109.2235 -97.4063 8.6550 -5.9547 1.7577

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