GENERAL INFO

Title: 000201352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 N 2 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: -1358.23481646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0739 -0.5685 0.8859 1.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2866 -122.0695 -137.0737 -1.9940 12.2071 -10.6802

JOB |

Energies

Energy Value Units
SCF Done: -1358.23482875 Eh
Zero-point correction 0.419525 Eh
Thermal correction to Energy 0.446220 Eh
Thermal correction to Enthalpy 0.447164 Eh
Thermal correction to Gibbs Free Energy 0.360334 Eh
Sum of electronic and zero-point Energies -1357.815304 Eh
Sum of electronic and thermal Energies -1357.788609 Eh
Sum of electronic and thermal Enthalpies -1357.787665 Eh
Sum of electronic and thermal Free Energies -1357.874495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9848 0.5700 -0.9831 1.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1468 -126.7399 -133.4781 2.6846 -14.2850 -10.2997

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