GENERAL INFO

Title: 000209296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 N 1 O 5 P 1 S 2
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: -2117.08757441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5379 -1.9725 -2.2756 3.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1388 -154.0689 -176.0753 8.7628 2.8936 -6.0649

JOB |

Energies

Energy Value Units
SCF Done: -2117.08751242 Eh
Zero-point correction 0.414740 Eh
Thermal correction to Energy 0.444716 Eh
Thermal correction to Enthalpy 0.445660 Eh
Thermal correction to Gibbs Free Energy 0.350137 Eh
Sum of electronic and zero-point Energies -2116.672772 Eh
Sum of electronic and thermal Energies -2116.642797 Eh
Sum of electronic and thermal Enthalpies -2116.641853 Eh
Sum of electronic and thermal Free Energies -2116.737376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7765 1.8440 -2.2072 3.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4793 -152.0907 -173.8768 10.8939 -2.2805 6.5959

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