GENERAL INFO

Title: 000206572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO4S
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: -1298.55871838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5448 -5.0959 -0.8898 6.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8827 -134.2943 -129.6237 -13.8009 -23.5604 -2.1586

JOB |

Energies

Energy Value Units
SCF Done: -1298.55870358 Eh
Zero-point correction 0.332684 Eh
Thermal correction to Energy 0.355562 Eh
Thermal correction to Enthalpy 0.356506 Eh
Thermal correction to Gibbs Free Energy 0.276246 Eh
Sum of electronic and zero-point Energies -1298.226019 Eh
Sum of electronic and thermal Energies -1298.203142 Eh
Sum of electronic and thermal Enthalpies -1298.202197 Eh
Sum of electronic and thermal Free Energies -1298.282458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6801 -5.0507 -0.5210 6.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5994 -133.4731 -129.1292 -16.8079 -22.1472 -0.4255

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