GENERAL INFO

Title: 000208667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3 S 1
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: -1414.81537176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9916 4.5010 -0.5867 4.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0110 -151.4642 -143.2291 15.0358 -12.1198 1.8900

JOB |

Energies

Energy Value Units
SCF Done: -1414.81533478 Eh
Zero-point correction 0.378291 Eh
Thermal correction to Energy 0.403405 Eh
Thermal correction to Enthalpy 0.404350 Eh
Thermal correction to Gibbs Free Energy 0.318687 Eh
Sum of electronic and zero-point Energies -1414.437044 Eh
Sum of electronic and thermal Energies -1414.411929 Eh
Sum of electronic and thermal Enthalpies -1414.410985 Eh
Sum of electronic and thermal Free Energies -1414.496648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2628 -4.3809 0.5108 4.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0112 -150.0044 -142.8891 -16.0989 12.1463 1.0980

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