GENERAL INFO

Title: 000276093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6ClF3O2S
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: -1615.36319065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0700 -3.6071 0.1338 6.2237

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6887 -111.0340 -98.2398 -0.4224 4.7878 -4.3577

JOB |

Energies

Energy Value Units
SCF Done: -1615.36314813 Eh
Zero-point correction 0.126491 Eh
Thermal correction to Energy 0.141840 Eh
Thermal correction to Enthalpy 0.142784 Eh
Thermal correction to Gibbs Free Energy 0.081457 Eh
Sum of electronic and zero-point Energies -1615.236657 Eh
Sum of electronic and thermal Energies -1615.221308 Eh
Sum of electronic and thermal Enthalpies -1615.220364 Eh
Sum of electronic and thermal Free Energies -1615.281692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7159 -4.0601 0.1197 6.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1705 -110.5370 -98.6472 3.4207 4.8551 -4.3460

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