GENERAL INFO

Title: 000190909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 4 Si 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: -1896.97469175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0505 -2.8487 -6.1590 7.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7232 -167.9815 -180.4686 22.7939 4.2556 18.0337

JOB |

Energies

Energy Value Units
SCF Done: -1896.97457928 Eh
Zero-point correction 0.460379 Eh
Thermal correction to Energy 0.492657 Eh
Thermal correction to Enthalpy 0.493602 Eh
Thermal correction to Gibbs Free Energy 0.393200 Eh
Sum of electronic and zero-point Energies -1896.514200 Eh
Sum of electronic and thermal Energies -1896.481922 Eh
Sum of electronic and thermal Enthalpies -1896.480978 Eh
Sum of electronic and thermal Free Energies -1896.581379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8436 -2.6371 5.7993 7.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3546 -180.2690 -188.7852 24.2782 -19.2414 -1.7378

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