GENERAL INFO

Title: 000048936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 2 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: -1383.76606929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 1.8098 -1.0330 2.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3255 -154.1437 -158.9798 -0.4795 -5.5098 0.4904

JOB |

Energies

Energy Value Units
SCF Done: -1383.76610137 Eh
Zero-point correction 0.490669 Eh
Thermal correction to Energy 0.519880 Eh
Thermal correction to Enthalpy 0.520824 Eh
Thermal correction to Gibbs Free Energy 0.423948 Eh
Sum of electronic and zero-point Energies -1383.275432 Eh
Sum of electronic and thermal Energies -1383.246221 Eh
Sum of electronic and thermal Enthalpies -1383.245277 Eh
Sum of electronic and thermal Free Energies -1383.342153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0859 1.8303 0.9990 2.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6547 -154.5198 -158.7292 2.2858 -5.6293 -1.1790

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