GENERAL INFO

Title: 000198117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 2 O 4 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: -1696.76920441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3047 -2.0382 0.6009 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8163 -134.4636 -154.6146 11.1617 1.7959 2.5797

JOB |

Energies

Energy Value Units
SCF Done: -1696.76918008 Eh
Zero-point correction 0.380120 Eh
Thermal correction to Energy 0.407443 Eh
Thermal correction to Enthalpy 0.408387 Eh
Thermal correction to Gibbs Free Energy 0.317183 Eh
Sum of electronic and zero-point Energies -1696.389060 Eh
Sum of electronic and thermal Energies -1696.361737 Eh
Sum of electronic and thermal Enthalpies -1696.360793 Eh
Sum of electronic and thermal Free Energies -1696.451997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2683 -2.0720 -0.6232 3.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0315 -134.3330 -154.5243 -10.1511 2.4014 -2.7042

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