GENERAL INFO

Title: 000029677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 O 7 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: -1696.31845612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5269 0.4886 5.9941 6.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2304 -123.9562 -137.3989 6.4583 0.0287 -2.0253

JOB |

Energies

Energy Value Units
SCF Done: -1696.31853000 Eh
Zero-point correction 0.318914 Eh
Thermal correction to Energy 0.345733 Eh
Thermal correction to Enthalpy 0.346678 Eh
Thermal correction to Gibbs Free Energy 0.256715 Eh
Sum of electronic and zero-point Energies -1695.999616 Eh
Sum of electronic and thermal Energies -1695.972797 Eh
Sum of electronic and thermal Enthalpies -1695.971852 Eh
Sum of electronic and thermal Free Energies -1696.061815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2350 -0.2488 5.9031 6.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4672 -122.5992 -135.5643 5.5810 1.8149 -1.6372

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