GENERAL INFO

Title: 000294733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2S
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: -1490.81744228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9511 1.4730 -0.5780 1.8462

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9359 -143.1716 -172.2742 -10.2536 10.1164 1.4450

JOB |

Energies

Energy Value Units
SCF Done: -1490.81730698 Eh
Zero-point correction 0.380043 Eh
Thermal correction to Energy 0.404112 Eh
Thermal correction to Enthalpy 0.405056 Eh
Thermal correction to Gibbs Free Energy 0.324380 Eh
Sum of electronic and zero-point Energies -1490.437264 Eh
Sum of electronic and thermal Energies -1490.413195 Eh
Sum of electronic and thermal Enthalpies -1490.412251 Eh
Sum of electronic and thermal Free Energies -1490.492927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0976 -1.3701 -0.5737 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7977 -144.2349 -173.6324 -8.9251 -7.8117 -1.3354

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