GENERAL INFO

Title: 000076815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1866.33227360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5729 4.9470 0.9401 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8649 -134.9285 -135.7268 15.3873 -15.1385 -3.8874

JOB |

Energies

Energy Value Units
SCF Done: -1866.33216336 Eh
Zero-point correction 0.263831 Eh
Thermal correction to Energy 0.284613 Eh
Thermal correction to Enthalpy 0.285557 Eh
Thermal correction to Gibbs Free Energy 0.211435 Eh
Sum of electronic and zero-point Energies -1866.068333 Eh
Sum of electronic and thermal Energies -1866.047550 Eh
Sum of electronic and thermal Enthalpies -1866.046606 Eh
Sum of electronic and thermal Free Energies -1866.120729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9915 -2.6719 -3.9848 5.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4410 -131.0626 -135.5320 -23.1321 -2.5885 3.1129

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