GENERAL INFO

Title: 000064539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1662.10399165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9501 1.3553 -2.1541 3.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6311 -152.9718 -148.4827 11.4821 -12.1277 -4.7007

JOB |

Energies

Energy Value Units
SCF Done: -1662.10382979 Eh
Zero-point correction 0.433437 Eh
Thermal correction to Energy 0.457088 Eh
Thermal correction to Enthalpy 0.458032 Eh
Thermal correction to Gibbs Free Energy 0.377370 Eh
Sum of electronic and zero-point Energies -1661.670393 Eh
Sum of electronic and thermal Energies -1661.646742 Eh
Sum of electronic and thermal Enthalpies -1661.645798 Eh
Sum of electronic and thermal Free Energies -1661.726460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9971 2.3304 0.9290 3.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2948 -146.4630 -154.2728 11.9110 8.2454 3.9449

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