GENERAL INFO

Title: 000064537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40019
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: -1662.10593494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4009 -1.2406 -1.0654 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1289 -140.5153 -157.0460 -10.4592 0.3338 -5.2022

JOB |

Energies

Energy Value Units
SCF Done: -1662.10571508 Eh
Zero-point correction 0.433242 Eh
Thermal correction to Energy 0.457000 Eh
Thermal correction to Enthalpy 0.457944 Eh
Thermal correction to Gibbs Free Energy 0.377461 Eh
Sum of electronic and zero-point Energies -1661.672473 Eh
Sum of electronic and thermal Energies -1661.648715 Eh
Sum of electronic and thermal Enthalpies -1661.647771 Eh
Sum of electronic and thermal Free Energies -1661.728254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4139 0.6232 1.4921 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0587 -139.1847 -158.0820 8.7222 3.0690 3.1197

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