GENERAL INFO

Title: 000188059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118096
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: -1725.76827932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3043 -0.3972 2.0918 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2532 -153.4934 -171.5343 -2.5842 -0.3087 1.3931

JOB |

Energies

Energy Value Units
SCF Done: -1725.76812468 Eh
Zero-point correction 0.520179 Eh
Thermal correction to Energy 0.547836 Eh
Thermal correction to Enthalpy 0.548780 Eh
Thermal correction to Gibbs Free Energy 0.460717 Eh
Sum of electronic and zero-point Energies -1725.247945 Eh
Sum of electronic and thermal Energies -1725.220289 Eh
Sum of electronic and thermal Enthalpies -1725.219344 Eh
Sum of electronic and thermal Free Energies -1725.307407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3262 0.8375 1.9550 2.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8396 -158.7122 -167.2166 -1.6470 1.7952 -8.0558

Report data Creative Commons License
This HTML file Creative Commons License