GENERAL INFO

Title: 000167986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 6 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: -1676.48533351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4677 1.8805 -0.5879 3.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2475 -135.0670 -131.7646 -0.8894 0.6710 -2.8240

JOB |

Energies

Energy Value Units
SCF Done: -1676.48524755 Eh
Zero-point correction 0.333525 Eh
Thermal correction to Energy 0.358812 Eh
Thermal correction to Enthalpy 0.359756 Eh
Thermal correction to Gibbs Free Energy 0.274014 Eh
Sum of electronic and zero-point Energies -1676.151723 Eh
Sum of electronic and thermal Energies -1676.126436 Eh
Sum of electronic and thermal Enthalpies -1676.125491 Eh
Sum of electronic and thermal Free Energies -1676.211234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1774 2.9525 1.1049 3.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1605 -126.6408 -130.7817 5.2787 -1.2344 2.5918

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