GENERAL INFO

Title: 000091529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 O 6 P 1 S 2
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: -1979.91559334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1395 -2.4420 1.1638 3.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0880 -128.1026 -139.8312 -5.5393 2.6158 2.8277

JOB |

Energies

Energy Value Units
SCF Done: -1979.91552008 Eh
Zero-point correction 0.288513 Eh
Thermal correction to Energy 0.314589 Eh
Thermal correction to Enthalpy 0.315533 Eh
Thermal correction to Gibbs Free Energy 0.228386 Eh
Sum of electronic and zero-point Energies -1979.627007 Eh
Sum of electronic and thermal Energies -1979.600931 Eh
Sum of electronic and thermal Enthalpies -1979.599987 Eh
Sum of electronic and thermal Free Energies -1979.687134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4955 -1.9583 1.3539 3.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4379 -130.7263 -139.0018 -2.5366 4.5727 3.8046

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