GENERAL INFO

Title: 000260298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O2S
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: -1473.49305576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9300 1.7818 -0.3994 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2902 -150.2556 -167.7856 -0.0692 -5.8569 -7.7795

JOB |

Energies

Energy Value Units
SCF Done: -1473.49275450 Eh
Zero-point correction 0.450251 Eh
Thermal correction to Energy 0.475204 Eh
Thermal correction to Enthalpy 0.476149 Eh
Thermal correction to Gibbs Free Energy 0.392895 Eh
Sum of electronic and zero-point Energies -1473.042503 Eh
Sum of electronic and thermal Energies -1473.017550 Eh
Sum of electronic and thermal Enthalpies -1473.016606 Eh
Sum of electronic and thermal Free Energies -1473.099859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1940 1.1955 0.9045 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0932 -159.3746 -159.6275 0.7226 -7.1252 11.2483

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