GENERAL INFO

Title: 000259517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NS
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: -1033.65522270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0686 0.0052 1.6163 2.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0538 -97.4340 -117.5522 2.3413 -6.6639 1.4017

JOB |

Energies

Energy Value Units
SCF Done: -1033.65518126 Eh
Zero-point correction 0.277297 Eh
Thermal correction to Energy 0.294900 Eh
Thermal correction to Enthalpy 0.295844 Eh
Thermal correction to Gibbs Free Energy 0.226884 Eh
Sum of electronic and zero-point Energies -1033.377884 Eh
Sum of electronic and thermal Energies -1033.360282 Eh
Sum of electronic and thermal Enthalpies -1033.359337 Eh
Sum of electronic and thermal Free Energies -1033.428297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0583 0.1372 -1.6240 2.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9420 -97.3578 -117.4985 -1.5994 -6.3214 0.3032

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