GENERAL INFO

Title: 000298025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2S
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: -1376.63911546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6157 -0.8421 0.8337 1.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0025 -140.9226 -145.9238 -10.4880 1.5094 -2.8479

JOB |

Energies

Energy Value Units
SCF Done: -1376.63913814 Eh
Zero-point correction 0.361448 Eh
Thermal correction to Energy 0.384493 Eh
Thermal correction to Enthalpy 0.385437 Eh
Thermal correction to Gibbs Free Energy 0.306545 Eh
Sum of electronic and zero-point Energies -1376.277690 Eh
Sum of electronic and thermal Energies -1376.254645 Eh
Sum of electronic and thermal Enthalpies -1376.253701 Eh
Sum of electronic and thermal Free Energies -1376.332593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 -0.9326 -0.6923 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3193 -138.7922 -146.6937 10.4379 -0.9069 1.2596

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