GENERAL INFO

Title: 000266885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO5S
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: -1717.22809828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4235 7.3720 -4.8115 9.8521

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9616 -164.5006 -175.3385 -12.7358 9.9346 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -1717.22804474 Eh
Zero-point correction 0.405604 Eh
Thermal correction to Energy 0.435146 Eh
Thermal correction to Enthalpy 0.436090 Eh
Thermal correction to Gibbs Free Energy 0.341177 Eh
Sum of electronic and zero-point Energies -1716.822441 Eh
Sum of electronic and thermal Energies -1716.792899 Eh
Sum of electronic and thermal Enthalpies -1716.791955 Eh
Sum of electronic and thermal Free Energies -1716.886868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8277 9.1011 3.3019 9.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5343 -174.6856 -174.7918 21.0329 6.4507 -4.2898

Report data Creative Commons License
This HTML file Creative Commons License