GENERAL INFO

Title: 000262163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2S
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: -1491.97358491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0078 -2.1836 1.5861 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7037 -162.1172 -163.1392 3.5217 -5.6660 -2.6026

JOB |

Energies

Energy Value Units
SCF Done: -1491.97360942 Eh
Zero-point correction 0.397037 Eh
Thermal correction to Energy 0.422704 Eh
Thermal correction to Enthalpy 0.423649 Eh
Thermal correction to Gibbs Free Energy 0.337713 Eh
Sum of electronic and zero-point Energies -1491.576572 Eh
Sum of electronic and thermal Energies -1491.550905 Eh
Sum of electronic and thermal Enthalpies -1491.549961 Eh
Sum of electronic and thermal Free Energies -1491.635896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2321 2.1937 0.7885 4.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2067 -161.7343 -164.4331 1.7484 5.2698 1.2857

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