GENERAL INFO

Title: 000066999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 4 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: -1714.17083038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4038 0.6891 -2.1472 3.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8787 -111.5689 -116.2292 4.3966 9.6708 -1.0859

JOB |

Energies

Energy Value Units
SCF Done: -1714.17080889 Eh
Zero-point correction 0.240400 Eh
Thermal correction to Energy 0.261591 Eh
Thermal correction to Enthalpy 0.262535 Eh
Thermal correction to Gibbs Free Energy 0.186931 Eh
Sum of electronic and zero-point Energies -1713.930409 Eh
Sum of electronic and thermal Energies -1713.909218 Eh
Sum of electronic and thermal Enthalpies -1713.908274 Eh
Sum of electronic and thermal Free Energies -1713.983878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3976 -0.9149 -2.0682 3.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9447 -111.1304 -116.4452 4.2773 -9.7255 0.6898

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