GENERAL INFO

Title: 000249984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3OS
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: -2161.64010083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8816 1.3836 -0.6298 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7845 -100.6383 -106.7128 0.5841 5.2672 -1.1333

JOB |

Energies

Energy Value Units
SCF Done: -2161.64009771 Eh
Zero-point correction 0.129422 Eh
Thermal correction to Energy 0.143412 Eh
Thermal correction to Enthalpy 0.144357 Eh
Thermal correction to Gibbs Free Energy 0.086302 Eh
Sum of electronic and zero-point Energies -2161.510676 Eh
Sum of electronic and thermal Energies -2161.496685 Eh
Sum of electronic and thermal Enthalpies -2161.495741 Eh
Sum of electronic and thermal Free Energies -2161.553796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9153 1.2663 0.6143 5.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1565 -100.2981 -106.8230 0.8160 5.4390 0.8810

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