GENERAL INFO

Title: 000023695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1415.90260430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6232 1.4326 -1.1896 5.9235

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5685 -134.0927 -142.8876 6.8458 -1.6727 -5.5021

JOB |

Energies

Energy Value Units
SCF Done: -1415.90260420 Eh
Zero-point correction 0.398969 Eh
Thermal correction to Energy 0.424825 Eh
Thermal correction to Enthalpy 0.425769 Eh
Thermal correction to Gibbs Free Energy 0.338604 Eh
Sum of electronic and zero-point Energies -1415.503635 Eh
Sum of electronic and thermal Energies -1415.477779 Eh
Sum of electronic and thermal Enthalpies -1415.476835 Eh
Sum of electronic and thermal Free Energies -1415.564000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6745 -1.1823 -1.2244 5.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3087 -133.9102 -144.6450 8.6624 0.3665 3.6612

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