GENERAL INFO

Title: 000198158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 Cl 3 F 3 N 2 O 3 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: -2717.44459762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3908 8.4878 -1.1271 9.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8337 -155.3742 -147.6788 -5.4584 0.4486 0.9684

JOB |

Energies

Energy Value Units
SCF Done: -2717.44462501 Eh
Zero-point correction 0.100632 Eh
Thermal correction to Energy 0.119711 Eh
Thermal correction to Enthalpy 0.120655 Eh
Thermal correction to Gibbs Free Energy 0.050434 Eh
Sum of electronic and zero-point Energies -2717.343993 Eh
Sum of electronic and thermal Energies -2717.324914 Eh
Sum of electronic and thermal Enthalpies -2717.323970 Eh
Sum of electronic and thermal Free Energies -2717.394191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4048 8.8897 -0.0708 9.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6663 -158.2534 -147.5450 -1.0534 -0.4143 -0.5295

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