GENERAL INFO

Title: 000266883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO4S
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: -1642.10103364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7470 -2.9860 -0.6499 4.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3937 -186.3340 -157.6812 4.0849 -5.4310 3.9744

JOB |

Energies

Energy Value Units
SCF Done: -1642.10100622 Eh
Zero-point correction 0.403293 Eh
Thermal correction to Energy 0.432077 Eh
Thermal correction to Enthalpy 0.433021 Eh
Thermal correction to Gibbs Free Energy 0.337876 Eh
Sum of electronic and zero-point Energies -1641.697713 Eh
Sum of electronic and thermal Energies -1641.668929 Eh
Sum of electronic and thermal Enthalpies -1641.667985 Eh
Sum of electronic and thermal Free Energies -1641.763130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6168 1.6226 3.7286 4.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4366 -157.4297 -184.6917 -5.5444 -8.9667 -2.1940

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