GENERAL INFO

Title: 000251499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15FN2O6S
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: -1561.70932853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4119 -1.9409 -0.5056 7.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4045 -156.5575 -137.6556 17.1629 2.9122 8.7089

JOB |

Energies

Energy Value Units
SCF Done: -1561.70926607 Eh
Zero-point correction 0.276307 Eh
Thermal correction to Energy 0.300055 Eh
Thermal correction to Enthalpy 0.301000 Eh
Thermal correction to Gibbs Free Energy 0.216888 Eh
Sum of electronic and zero-point Energies -1561.432959 Eh
Sum of electronic and thermal Energies -1561.409211 Eh
Sum of electronic and thermal Enthalpies -1561.408267 Eh
Sum of electronic and thermal Free Energies -1561.492378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5676 1.1473 -0.6114 7.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3827 -149.2847 -140.7648 18.0462 0.1172 -10.1952

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