GENERAL INFO

Title: 000130527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 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: -1345.66382581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5686 -0.7341 -3.6166 3.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5167 -136.6919 -153.5204 6.4293 8.5418 -3.7724

JOB |

Energies

Energy Value Units
SCF Done: -1345.66378131 Eh
Zero-point correction 0.480697 Eh
Thermal correction to Energy 0.510902 Eh
Thermal correction to Enthalpy 0.511846 Eh
Thermal correction to Gibbs Free Energy 0.415482 Eh
Sum of electronic and zero-point Energies -1345.183084 Eh
Sum of electronic and thermal Energies -1345.152879 Eh
Sum of electronic and thermal Enthalpies -1345.151935 Eh
Sum of electronic and thermal Free Energies -1345.248299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3390 -0.6301 -3.6640 3.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6732 -135.1959 -153.1003 5.4553 9.3707 -2.0286

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