GENERAL INFO

Title: 000225601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2S
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: -1339.58715554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6516 -2.6267 3.5682 4.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2569 -135.0812 -146.6235 17.1814 -13.6547 1.0531

JOB |

Energies

Energy Value Units
SCF Done: -1339.58715008 Eh
Zero-point correction 0.376701 Eh
Thermal correction to Energy 0.398750 Eh
Thermal correction to Enthalpy 0.399694 Eh
Thermal correction to Gibbs Free Energy 0.321043 Eh
Sum of electronic and zero-point Energies -1339.210449 Eh
Sum of electronic and thermal Energies -1339.188400 Eh
Sum of electronic and thermal Enthalpies -1339.187456 Eh
Sum of electronic and thermal Free Energies -1339.266107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7732 -2.4410 3.6408 4.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8885 -133.6661 -146.2160 15.7096 -13.7014 -0.4617

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