GENERAL INFO

Title: 000188054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 1 O 3 P 1 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: -1725.76962663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1366 -1.3910 1.7854 2.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8288 -162.8687 -164.4360 0.8960 -1.6000 8.9456

JOB |

Energies

Energy Value Units
SCF Done: -1725.76937159 Eh
Zero-point correction 0.520210 Eh
Thermal correction to Energy 0.548922 Eh
Thermal correction to Enthalpy 0.549866 Eh
Thermal correction to Gibbs Free Energy 0.457224 Eh
Sum of electronic and zero-point Energies -1725.249162 Eh
Sum of electronic and thermal Energies -1725.220450 Eh
Sum of electronic and thermal Enthalpies -1725.219506 Eh
Sum of electronic and thermal Free Energies -1725.312147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2191 0.7987 2.1110 2.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4774 -156.9393 -168.8451 2.3680 1.3910 -6.3479

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