GENERAL INFO

Title: 000066272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39592
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: -1979.94511791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3375 6.1476 3.8160 8.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0804 -122.5328 -143.9655 -21.8447 -7.1374 -4.5424

JOB |

Energies

Energy Value Units
SCF Done: -1979.94507261 Eh
Zero-point correction 0.290605 Eh
Thermal correction to Energy 0.315379 Eh
Thermal correction to Enthalpy 0.316323 Eh
Thermal correction to Gibbs Free Energy 0.232029 Eh
Sum of electronic and zero-point Energies -1979.654467 Eh
Sum of electronic and thermal Energies -1979.629694 Eh
Sum of electronic and thermal Enthalpies -1979.628750 Eh
Sum of electronic and thermal Free Energies -1979.713043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7817 0.3462 1.8982 8.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9153 -107.3384 -140.6316 7.8845 -5.0093 0.4142

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