GENERAL INFO

Title: 000089139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 33 N 1 O 6 P 2 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: -2138.34074790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4796 -0.4909 -2.9647 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3343 -161.9115 -175.9668 -6.3275 10.0411 -5.8909

JOB |

Energies

Energy Value Units
SCF Done: -2138.34069319 Eh
Zero-point correction 0.470291 Eh
Thermal correction to Energy 0.502603 Eh
Thermal correction to Enthalpy 0.503547 Eh
Thermal correction to Gibbs Free Energy 0.400707 Eh
Sum of electronic and zero-point Energies -2137.870402 Eh
Sum of electronic and thermal Energies -2137.838091 Eh
Sum of electronic and thermal Enthalpies -2137.837146 Eh
Sum of electronic and thermal Free Energies -2137.939986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6013 -0.0968 2.8995 3.8966

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8359 -162.3089 -175.6328 4.3164 11.5861 5.0958

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