GENERAL INFO

Title: 000187973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118177
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: -1725.76811087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1462 -0.0271 -0.0410 0.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0551 -155.2318 -169.1005 1.9315 -4.9723 0.7371

JOB |

Energies

Energy Value Units
SCF Done: -1725.76803189 Eh
Zero-point correction 0.521226 Eh
Thermal correction to Energy 0.549769 Eh
Thermal correction to Enthalpy 0.550713 Eh
Thermal correction to Gibbs Free Energy 0.457317 Eh
Sum of electronic and zero-point Energies -1725.246806 Eh
Sum of electronic and thermal Energies -1725.218263 Eh
Sum of electronic and thermal Enthalpies -1725.217318 Eh
Sum of electronic and thermal Free Energies -1725.310715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1422 -0.0522 -0.0326 0.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6394 -154.9327 -168.7465 1.8779 -5.4073 -2.1146

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