GENERAL INFO

Title: 000169829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 F 21 O 1 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: -3145.35052728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -2.7084 -0.9412 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3447 -221.0830 -228.8395 6.0450 7.0175 5.3922

JOB |

Energies

Energy Value Units
SCF Done: -3145.35050625 Eh
Zero-point correction 0.265350 Eh
Thermal correction to Energy 0.305449 Eh
Thermal correction to Enthalpy 0.306393 Eh
Thermal correction to Gibbs Free Energy 0.188957 Eh
Sum of electronic and zero-point Energies -3145.085156 Eh
Sum of electronic and thermal Energies -3145.045057 Eh
Sum of electronic and thermal Enthalpies -3145.044113 Eh
Sum of electronic and thermal Free Energies -3145.161549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 2.7888 -0.6679 2.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6118 -219.7914 -229.8413 5.7168 -6.2463 -4.7080

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