GENERAL INFO

Title: 000207247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2S
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: -1260.03147521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6899 4.9103 -0.9361 5.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7477 -130.3488 -133.2361 -4.5561 -2.8176 0.2867

JOB |

Energies

Energy Value Units
SCF Done: -1260.03146412 Eh
Zero-point correction 0.298470 Eh
Thermal correction to Energy 0.317822 Eh
Thermal correction to Enthalpy 0.318767 Eh
Thermal correction to Gibbs Free Energy 0.250539 Eh
Sum of electronic and zero-point Energies -1259.732994 Eh
Sum of electronic and thermal Energies -1259.713642 Eh
Sum of electronic and thermal Enthalpies -1259.712698 Eh
Sum of electronic and thermal Free Energies -1259.780925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6857 -4.9467 -0.7324 5.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2177 -131.0416 -133.5080 -5.2371 1.2343 -0.1016

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