GENERAL INFO

Title: 000269901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16F3NO5S
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: -1517.77975160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4712 -0.7467 1.8151 6.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3934 -112.4782 -131.7315 -5.2219 -2.5673 -2.9723

JOB |

Energies

Energy Value Units
SCF Done: -1517.77964571 Eh
Zero-point correction 0.267857 Eh
Thermal correction to Energy 0.289132 Eh
Thermal correction to Enthalpy 0.290076 Eh
Thermal correction to Gibbs Free Energy 0.215812 Eh
Sum of electronic and zero-point Energies -1517.511789 Eh
Sum of electronic and thermal Energies -1517.490514 Eh
Sum of electronic and thermal Enthalpies -1517.489570 Eh
Sum of electronic and thermal Free Energies -1517.563834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1932 3.7116 -2.2332 6.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8083 -120.4549 -126.6294 -9.8939 -3.7298 8.2352

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