GENERAL INFO

Title: 000057787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 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: -1046.32049026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2871 0.4179 0.9279 6.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2777 -83.6399 -83.3473 0.7608 0.5598 0.4490

JOB |

Energies

Energy Value Units
SCF Done: -1046.32050363 Eh
Zero-point correction 0.182554 Eh
Thermal correction to Energy 0.195021 Eh
Thermal correction to Enthalpy 0.195965 Eh
Thermal correction to Gibbs Free Energy 0.144281 Eh
Sum of electronic and zero-point Energies -1046.137950 Eh
Sum of electronic and thermal Energies -1046.125483 Eh
Sum of electronic and thermal Enthalpies -1046.124539 Eh
Sum of electronic and thermal Free Energies -1046.176223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2925 -0.6531 0.7370 6.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0369 -83.8883 -83.2635 1.6835 -0.1871 -0.3726

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