GENERAL INFO

Title: 000007383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 3 O 2 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: -2158.16241855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1427 -1.8132 -0.2906 4.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6072 -93.2142 -102.4517 1.3455 0.0146 -0.0960

JOB |

Energies

Energy Value Units
SCF Done: -2158.16240770 Eh
Zero-point correction 0.077176 Eh
Thermal correction to Energy 0.089579 Eh
Thermal correction to Enthalpy 0.090523 Eh
Thermal correction to Gibbs Free Energy 0.036181 Eh
Sum of electronic and zero-point Energies -2158.085231 Eh
Sum of electronic and thermal Energies -2158.072829 Eh
Sum of electronic and thermal Enthalpies -2158.071885 Eh
Sum of electronic and thermal Free Energies -2158.126227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0956 -1.9388 -0.0297 4.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8779 -92.6371 -102.4946 1.1663 1.4360 0.1709

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