GENERAL INFO

Title: 000107159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1735.56619195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9259 0.2675 3.0886 4.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2698 -140.1100 -140.5845 -15.8468 -9.3404 2.1867

JOB |

Energies

Energy Value Units
SCF Done: -1735.56604535 Eh
Zero-point correction 0.346940 Eh
Thermal correction to Energy 0.374452 Eh
Thermal correction to Enthalpy 0.375396 Eh
Thermal correction to Gibbs Free Energy 0.285164 Eh
Sum of electronic and zero-point Energies -1735.219106 Eh
Sum of electronic and thermal Energies -1735.191593 Eh
Sum of electronic and thermal Enthalpies -1735.190649 Eh
Sum of electronic and thermal Free Energies -1735.280881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8128 -0.4258 3.1756 4.2635

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0859 -145.7165 -141.4406 -10.2243 11.0498 0.6573

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