GENERAL INFO

Title: 000145171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 4 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: -1295.53494411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5944 2.9895 -0.9288 6.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7783 -105.1616 -105.6516 3.4846 1.5820 0.6799

JOB |

Energies

Energy Value Units
SCF Done: -1295.53498122 Eh
Zero-point correction 0.165225 Eh
Thermal correction to Energy 0.180823 Eh
Thermal correction to Enthalpy 0.181767 Eh
Thermal correction to Gibbs Free Energy 0.119849 Eh
Sum of electronic and zero-point Energies -1295.369756 Eh
Sum of electronic and thermal Energies -1295.354158 Eh
Sum of electronic and thermal Enthalpies -1295.353214 Eh
Sum of electronic and thermal Free Energies -1295.415133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5246 -2.7686 1.7074 6.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9773 -103.3653 -105.9526 -4.8887 0.2638 0.1526

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