GENERAL INFO

Title: 000257809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2F4S2
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: -2500.25503623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.9571 0.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3878 -142.1598 -146.7444 2.8864 0.0008 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2500.25496279 Eh
Zero-point correction 0.160908 Eh
Thermal correction to Energy 0.180826 Eh
Thermal correction to Enthalpy 0.181770 Eh
Thermal correction to Gibbs Free Energy 0.107815 Eh
Sum of electronic and zero-point Energies -2500.094055 Eh
Sum of electronic and thermal Energies -2500.074137 Eh
Sum of electronic and thermal Enthalpies -2500.073193 Eh
Sum of electronic and thermal Free Energies -2500.147148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9573 0.0000 0.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1004 -145.8694 -141.4474 -0.0016 -4.2823 -0.0003

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