GENERAL INFO

Title: 000280726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12F6S6
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: -3374.16676850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0034 2.5042 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0738 -153.5601 -177.1037 41.0307 0.0698 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -3374.16678314 Eh
Zero-point correction 0.212797 Eh
Thermal correction to Energy 0.238251 Eh
Thermal correction to Enthalpy 0.239196 Eh
Thermal correction to Gibbs Free Energy 0.152765 Eh
Sum of electronic and zero-point Energies -3373.953986 Eh
Sum of electronic and thermal Energies -3373.928532 Eh
Sum of electronic and thermal Enthalpies -3373.927588 Eh
Sum of electronic and thermal Free Energies -3374.014018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.0002 2.5040 2.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9288 -158.7084 -176.3646 42.9536 -0.0023 0.0010

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