GENERAL INFO

Title: 000198116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -1657.51853910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3875 -1.8563 -0.6383 3.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6362 -126.5016 -148.7664 -10.2861 0.6241 -0.8821

JOB |

Energies

Energy Value Units
SCF Done: -1657.51849404 Eh
Zero-point correction 0.352069 Eh
Thermal correction to Energy 0.377785 Eh
Thermal correction to Enthalpy 0.378729 Eh
Thermal correction to Gibbs Free Energy 0.292814 Eh
Sum of electronic and zero-point Energies -1657.166425 Eh
Sum of electronic and thermal Energies -1657.140709 Eh
Sum of electronic and thermal Enthalpies -1657.139765 Eh
Sum of electronic and thermal Free Energies -1657.225680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3105 -1.9606 -0.6081 3.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2771 -126.8852 -148.6777 -9.2547 1.5007 -1.6940

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