GENERAL INFO

Title: 000183653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 N 2 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: -1738.22417459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2773 -1.1369 -2.9506 3.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7664 -162.3842 -160.9812 -7.4046 0.0637 -5.7975

JOB |

Energies

Energy Value Units
SCF Done: -1738.22405255 Eh
Zero-point correction 0.438927 Eh
Thermal correction to Energy 0.467350 Eh
Thermal correction to Enthalpy 0.468294 Eh
Thermal correction to Gibbs Free Energy 0.377543 Eh
Sum of electronic and zero-point Energies -1737.785125 Eh
Sum of electronic and thermal Energies -1737.756702 Eh
Sum of electronic and thermal Enthalpies -1737.755758 Eh
Sum of electronic and thermal Free Energies -1737.846509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5130 1.2691 2.6946 3.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5002 -162.6011 -159.6799 7.2942 0.7402 -4.6210

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