GENERAL INFO

Title: 000279577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClFNO6S
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: -2002.35529956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6925 -6.0712 0.6617 6.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0524 -142.2672 -154.6253 4.4299 -9.2566 3.3295

JOB |

Energies

Energy Value Units
SCF Done: -2002.35526153 Eh
Zero-point correction 0.232272 Eh
Thermal correction to Energy 0.255282 Eh
Thermal correction to Enthalpy 0.256226 Eh
Thermal correction to Gibbs Free Energy 0.174414 Eh
Sum of electronic and zero-point Energies -2002.122989 Eh
Sum of electronic and thermal Energies -2002.099979 Eh
Sum of electronic and thermal Enthalpies -2002.099035 Eh
Sum of electronic and thermal Free Energies -2002.180848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6335 -5.6066 -2.4854 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.4079 -147.2707 -148.5762 5.3049 3.2684 6.0962

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