GENERAL INFO

Title: 000071350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1624.79327344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 -1.3770 0.3527 1.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2348 -177.9124 -184.0466 4.9885 -1.2596 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1624.79324320 Eh
Zero-point correction 0.462614 Eh
Thermal correction to Energy 0.491554 Eh
Thermal correction to Enthalpy 0.492498 Eh
Thermal correction to Gibbs Free Energy 0.399119 Eh
Sum of electronic and zero-point Energies -1624.330629 Eh
Sum of electronic and thermal Energies -1624.301689 Eh
Sum of electronic and thermal Enthalpies -1624.300745 Eh
Sum of electronic and thermal Free Energies -1624.394124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4210 1.4136 0.2439 1.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0477 -178.0887 -184.0488 4.4717 1.3771 0.3061

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