GENERAL INFO

Title: 000228170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13F3N2O4S
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: -1533.45009912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7756 4.0898 0.5872 7.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2527 -141.0647 -131.4489 1.7420 5.0745 -1.1727

JOB |

Energies

Energy Value Units
SCF Done: -1533.45005698 Eh
Zero-point correction 0.238401 Eh
Thermal correction to Energy 0.260459 Eh
Thermal correction to Enthalpy 0.261404 Eh
Thermal correction to Gibbs Free Energy 0.183337 Eh
Sum of electronic and zero-point Energies -1533.211656 Eh
Sum of electronic and thermal Energies -1533.189598 Eh
Sum of electronic and thermal Enthalpies -1533.188653 Eh
Sum of electronic and thermal Free Energies -1533.266720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7263 -1.5492 -3.9034 7.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0341 -132.5172 -137.2259 2.1151 -6.2691 -3.2153

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