GENERAL INFO

Title: 000141236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1005.88623706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7335 1.6853 1.6890 4.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4022 -69.8456 -80.2851 -4.4914 6.8764 -4.2232

JOB |

Energies

Energy Value Units
SCF Done: -1005.88621047 Eh
Zero-point correction 0.128209 Eh
Thermal correction to Energy 0.139012 Eh
Thermal correction to Enthalpy 0.139956 Eh
Thermal correction to Gibbs Free Energy 0.090136 Eh
Sum of electronic and zero-point Energies -1005.758001 Eh
Sum of electronic and thermal Energies -1005.747199 Eh
Sum of electronic and thermal Enthalpies -1005.746254 Eh
Sum of electronic and thermal Free Energies -1005.796075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 2.0941 1.8283 4.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1023 -70.2953 -79.3067 -4.7960 7.2350 -3.4045

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