GENERAL INFO

Title: 000142838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 1 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: -1357.93619854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 -3.1663 -0.1983 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1706 -152.7029 -147.9291 4.2787 0.8947 -0.9284

JOB |

Energies

Energy Value Units
SCF Done: -1357.93612812 Eh
Zero-point correction 0.394315 Eh
Thermal correction to Energy 0.417751 Eh
Thermal correction to Enthalpy 0.418695 Eh
Thermal correction to Gibbs Free Energy 0.339304 Eh
Sum of electronic and zero-point Energies -1357.541813 Eh
Sum of electronic and thermal Energies -1357.518377 Eh
Sum of electronic and thermal Enthalpies -1357.517433 Eh
Sum of electronic and thermal Free Energies -1357.596824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 2.4653 -1.4260 3.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6921 -150.9765 -148.8830 -0.2434 -1.3856 1.8878

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