GENERAL INFO

Title: 000028213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 5 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: -1749.97801750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6700 1.9836 -1.0848 7.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5715 -104.5397 -105.7804 -14.2219 -6.3829 -4.1758

JOB |

Energies

Energy Value Units
SCF Done: -1749.97802730 Eh
Zero-point correction 0.215962 Eh
Thermal correction to Energy 0.236536 Eh
Thermal correction to Enthalpy 0.237481 Eh
Thermal correction to Gibbs Free Energy 0.163921 Eh
Sum of electronic and zero-point Energies -1749.762065 Eh
Sum of electronic and thermal Energies -1749.741491 Eh
Sum of electronic and thermal Enthalpies -1749.740547 Eh
Sum of electronic and thermal Free Energies -1749.814106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5377 0.7680 -2.5019 7.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2316 -106.5643 -101.9695 -11.3196 3.0576 -2.5490

Report data Creative Commons License
This HTML file Creative Commons License