GENERAL INFO

Title: 000048941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2 S 1
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: -1264.83460628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1183 -1.6914 1.0824 2.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1230 -135.5756 -136.8068 4.4847 -1.1046 2.1578

JOB |

Energies

Energy Value Units
SCF Done: -1264.83464466 Eh
Zero-point correction 0.388973 Eh
Thermal correction to Energy 0.411188 Eh
Thermal correction to Enthalpy 0.412132 Eh
Thermal correction to Gibbs Free Energy 0.333804 Eh
Sum of electronic and zero-point Energies -1264.445672 Eh
Sum of electronic and thermal Energies -1264.423457 Eh
Sum of electronic and thermal Enthalpies -1264.422513 Eh
Sum of electronic and thermal Free Energies -1264.500841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1775 -1.5715 1.1450 2.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3254 -135.6314 -136.4710 7.4532 0.5256 2.4252

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