GENERAL INFO

Title: 000284978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl3OS
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: -2160.45610738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9724 -0.3737 -0.5855 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8924 -97.1462 -107.0763 -1.0279 -2.0893 -4.1601

JOB |

Energies

Energy Value Units
SCF Done: -2160.45608968 Eh
Zero-point correction 0.106998 Eh
Thermal correction to Energy 0.120330 Eh
Thermal correction to Enthalpy 0.121274 Eh
Thermal correction to Gibbs Free Energy 0.062755 Eh
Sum of electronic and zero-point Energies -2160.349092 Eh
Sum of electronic and thermal Energies -2160.335760 Eh
Sum of electronic and thermal Enthalpies -2160.334816 Eh
Sum of electronic and thermal Free Energies -2160.393335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9706 0.5200 -0.4710 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8365 -99.1538 -105.1950 -1.1379 1.7048 5.7862

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