GENERAL INFO

Title: 000264026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl3S
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: -2086.52214398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1564 -1.9912 0.0415 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4641 -96.2191 -99.3239 -1.0387 4.5856 -4.7741

JOB |

Energies

Energy Value Units
SCF Done: -2086.52215158 Eh
Zero-point correction 0.127121 Eh
Thermal correction to Energy 0.139658 Eh
Thermal correction to Enthalpy 0.140602 Eh
Thermal correction to Gibbs Free Energy 0.083983 Eh
Sum of electronic and zero-point Energies -2086.395031 Eh
Sum of electronic and thermal Energies -2086.382493 Eh
Sum of electronic and thermal Enthalpies -2086.381549 Eh
Sum of electronic and thermal Free Energies -2086.438168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0325 -0.9556 2.0173 4.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3838 -95.5560 -99.5906 3.5941 2.7179 -4.6710

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