GENERAL INFO

Title: 000292215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2S2
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: -1737.71713629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8931 -0.5097 -0.2714 1.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6112 -159.4654 -155.4194 4.4249 -3.1091 -6.9602

JOB |

Energies

Energy Value Units
SCF Done: -1737.71708076 Eh
Zero-point correction 0.384521 Eh
Thermal correction to Energy 0.405357 Eh
Thermal correction to Enthalpy 0.406301 Eh
Thermal correction to Gibbs Free Energy 0.336711 Eh
Sum of electronic and zero-point Energies -1737.332559 Eh
Sum of electronic and thermal Energies -1737.311724 Eh
Sum of electronic and thermal Enthalpies -1737.310780 Eh
Sum of electronic and thermal Free Energies -1737.380370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8863 -0.5193 0.2787 1.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9319 -160.2773 -154.9423 -4.4760 -2.6814 6.5565

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