GENERAL INFO

Title: 000080214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 6 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: -1618.61032070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3462 3.6384 -5.5375 9.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9408 -116.7622 -134.7818 -19.4273 -2.3611 -3.0726

JOB |

Energies

Energy Value Units
SCF Done: -1618.61028407 Eh
Zero-point correction 0.269508 Eh
Thermal correction to Energy 0.292757 Eh
Thermal correction to Enthalpy 0.293701 Eh
Thermal correction to Gibbs Free Energy 0.211176 Eh
Sum of electronic and zero-point Energies -1618.340777 Eh
Sum of electronic and thermal Energies -1618.317527 Eh
Sum of electronic and thermal Enthalpies -1618.316583 Eh
Sum of electronic and thermal Free Energies -1618.399108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1827 4.5527 -5.0227 9.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8862 -117.0546 -135.9405 -19.4620 -4.5921 0.7632

Report data Creative Commons License
This HTML file Creative Commons License