GENERAL INFO

Title: 000214172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2S
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: -1377.79759313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8695 1.7202 2.0196 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4067 -135.1999 -151.3847 -1.3549 1.2757 3.4495

JOB |

Energies

Energy Value Units
SCF Done: -1377.79757237 Eh
Zero-point correction 0.382440 Eh
Thermal correction to Energy 0.405792 Eh
Thermal correction to Enthalpy 0.406736 Eh
Thermal correction to Gibbs Free Energy 0.326698 Eh
Sum of electronic and zero-point Energies -1377.415132 Eh
Sum of electronic and thermal Energies -1377.391780 Eh
Sum of electronic and thermal Enthalpies -1377.390836 Eh
Sum of electronic and thermal Free Energies -1377.470874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2442 -1.6051 1.7086 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5526 -133.4107 -151.2015 -0.4447 -2.8779 0.8418

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