GENERAL INFO

Title: 000287106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FINO2S
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: -1215.26189283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1017 -6.4092 -0.6606 6.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3939 -142.2129 -131.2460 -13.6533 -5.6646 -4.5425

JOB |

Energies

Energy Value Units
SCF Done: -1215.26187073 Eh
Zero-point correction 0.208287 Eh
Thermal correction to Energy 0.226710 Eh
Thermal correction to Enthalpy 0.227654 Eh
Thermal correction to Gibbs Free Energy 0.157381 Eh
Sum of electronic and zero-point Energies -1215.053583 Eh
Sum of electronic and thermal Energies -1215.035161 Eh
Sum of electronic and thermal Enthalpies -1215.034216 Eh
Sum of electronic and thermal Free Energies -1215.104490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 6.3986 1.0709 6.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7686 -133.3419 -132.3244 23.5571 9.0882 -3.2942

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