GENERAL INFO

Title: 000058157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 F 7 O 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: -1743.13139512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3911 4.6682 3.2667 6.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8365 -138.3250 -136.1356 22.0306 4.4575 -2.5193

JOB |

Energies

Energy Value Units
SCF Done: -1743.13139574 Eh
Zero-point correction 0.144967 Eh
Thermal correction to Energy 0.166481 Eh
Thermal correction to Enthalpy 0.167425 Eh
Thermal correction to Gibbs Free Energy 0.089224 Eh
Sum of electronic and zero-point Energies -1742.986428 Eh
Sum of electronic and thermal Energies -1742.964915 Eh
Sum of electronic and thermal Enthalpies -1742.963971 Eh
Sum of electronic and thermal Free Energies -1743.042172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2310 5.1445 -2.5943 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1807 -136.4679 -135.0971 -22.0742 0.4559 0.5790

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