GENERAL INFO

Title: 000276624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5F3O6S2
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: -1891.46412038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0473 -0.2742 -0.9797 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7777 -108.0421 -133.7946 2.1720 -7.9373 0.5976

JOB |

Energies

Energy Value Units
SCF Done: -1891.46415942 Eh
Zero-point correction 0.135858 Eh
Thermal correction to Energy 0.156436 Eh
Thermal correction to Enthalpy 0.157380 Eh
Thermal correction to Gibbs Free Energy 0.081196 Eh
Sum of electronic and zero-point Energies -1891.328301 Eh
Sum of electronic and thermal Energies -1891.307724 Eh
Sum of electronic and thermal Enthalpies -1891.306779 Eh
Sum of electronic and thermal Free Energies -1891.382964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0358 0.1216 -1.0545 4.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7998 -109.0467 -133.7860 6.6352 -7.5431 3.2724

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