GENERAL INFO

Title: 000052923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 1 O 3 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: -1342.34437602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 -3.9139 -1.5300 4.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9393 -140.4868 -143.1359 9.9726 -7.9144 -8.0604

JOB |

Energies

Energy Value Units
SCF Done: -1342.34437430 Eh
Zero-point correction 0.430473 Eh
Thermal correction to Energy 0.457261 Eh
Thermal correction to Enthalpy 0.458206 Eh
Thermal correction to Gibbs Free Energy 0.366935 Eh
Sum of electronic and zero-point Energies -1341.913901 Eh
Sum of electronic and thermal Energies -1341.887113 Eh
Sum of electronic and thermal Enthalpies -1341.886169 Eh
Sum of electronic and thermal Free Energies -1341.977439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1753 3.7205 -1.9462 4.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6605 -138.3191 -144.6866 12.4858 5.5819 7.3415

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