GENERAL INFO

Title: 000293451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl2F4O2S
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: -2213.30193425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4810 3.0047 0.1859 5.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2185 -128.6097 -126.4947 9.7771 9.3699 -2.8807

JOB |

Energies

Energy Value Units
SCF Done: -2213.30198890 Eh
Zero-point correction 0.137087 Eh
Thermal correction to Energy 0.155202 Eh
Thermal correction to Enthalpy 0.156146 Eh
Thermal correction to Gibbs Free Energy 0.089358 Eh
Sum of electronic and zero-point Energies -2213.164902 Eh
Sum of electronic and thermal Energies -2213.146787 Eh
Sum of electronic and thermal Enthalpies -2213.145843 Eh
Sum of electronic and thermal Free Energies -2213.212631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2762 3.2928 0.1334 5.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5178 -127.3591 -127.4280 10.5078 9.7427 -2.4697

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