GENERAL INFO

Title: 000178195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 F 3 N 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: -1498.50375301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3008 2.3432 0.0026 6.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5603 -89.9770 -90.8324 -2.1220 0.0339 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1498.50374632 Eh
Zero-point correction 0.119017 Eh
Thermal correction to Energy 0.133003 Eh
Thermal correction to Enthalpy 0.133947 Eh
Thermal correction to Gibbs Free Energy 0.074930 Eh
Sum of electronic and zero-point Energies -1498.384729 Eh
Sum of electronic and thermal Energies -1498.370743 Eh
Sum of electronic and thermal Enthalpies -1498.369799 Eh
Sum of electronic and thermal Free Energies -1498.428816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0214 -2.9883 0.0093 6.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4415 -91.9728 -90.8321 -1.7485 -0.0405 -0.0263

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