GENERAL INFO

Title: 000219795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2S
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: -1032.88355042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7974 -1.5945 -0.7299 6.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9119 -98.3039 -105.9241 -6.2968 4.3734 0.7704

JOB |

Energies

Energy Value Units
SCF Done: -1032.88348075 Eh
Zero-point correction 0.282294 Eh
Thermal correction to Energy 0.301327 Eh
Thermal correction to Enthalpy 0.302271 Eh
Thermal correction to Gibbs Free Energy 0.230819 Eh
Sum of electronic and zero-point Energies -1032.601187 Eh
Sum of electronic and thermal Energies -1032.582154 Eh
Sum of electronic and thermal Enthalpies -1032.581210 Eh
Sum of electronic and thermal Free Energies -1032.652662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9170 -1.1461 -0.5993 6.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9155 -101.2559 -102.1349 -2.8795 6.4037 4.6488

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