GENERAL INFO

Title: 000216575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27NOS
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: -1190.86062166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0304 -0.3765 0.8249 1.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4563 -118.3202 -129.8824 -5.8914 -8.0254 -0.1586

JOB |

Energies

Energy Value Units
SCF Done: -1190.86067253 Eh
Zero-point correction 0.405199 Eh
Thermal correction to Energy 0.427009 Eh
Thermal correction to Enthalpy 0.427953 Eh
Thermal correction to Gibbs Free Energy 0.352636 Eh
Sum of electronic and zero-point Energies -1190.455474 Eh
Sum of electronic and thermal Energies -1190.433663 Eh
Sum of electronic and thermal Enthalpies -1190.432719 Eh
Sum of electronic and thermal Free Energies -1190.508037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7443 -0.9068 -0.7137 1.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3457 -126.3033 -131.1411 -7.7545 2.2836 8.0777

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