GENERAL INFO

Title: 000186790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -1432.85351151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4821 0.8776 2.3389 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2387 -102.2859 -118.2966 4.3142 3.6059 -5.2251

JOB |

Energies

Energy Value Units
SCF Done: -1432.85353219 Eh
Zero-point correction 0.303443 Eh
Thermal correction to Energy 0.325055 Eh
Thermal correction to Enthalpy 0.325999 Eh
Thermal correction to Gibbs Free Energy 0.250895 Eh
Sum of electronic and zero-point Energies -1432.550089 Eh
Sum of electronic and thermal Energies -1432.528477 Eh
Sum of electronic and thermal Enthalpies -1432.527533 Eh
Sum of electronic and thermal Free Energies -1432.602637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7928 0.5071 2.2284 2.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3435 -101.3629 -117.9824 4.6193 4.8967 -0.9431

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