GENERAL INFO

Title: 000271662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO2S
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: -1264.85514560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9781 -2.1867 3.6275 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3476 -135.9236 -137.0514 3.5528 -7.8742 10.3015

JOB |

Energies

Energy Value Units
SCF Done: -1264.85517148 Eh
Zero-point correction 0.384281 Eh
Thermal correction to Energy 0.408732 Eh
Thermal correction to Enthalpy 0.409676 Eh
Thermal correction to Gibbs Free Energy 0.326478 Eh
Sum of electronic and zero-point Energies -1264.470891 Eh
Sum of electronic and thermal Energies -1264.446440 Eh
Sum of electronic and thermal Enthalpies -1264.445495 Eh
Sum of electronic and thermal Free Energies -1264.528693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9648 -2.5675 -3.3758 4.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4186 -137.9884 -135.1940 -3.4512 -6.6656 -10.4227

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