GENERAL INFO

Title: 000117523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -1674.91527436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 1.0890 -1.9688 4.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1054 -97.7261 -108.8029 8.5062 -0.3419 0.2927

JOB |

Energies

Energy Value Units
SCF Done: -1674.91517239 Eh
Zero-point correction 0.213710 Eh
Thermal correction to Energy 0.232566 Eh
Thermal correction to Enthalpy 0.233510 Eh
Thermal correction to Gibbs Free Energy 0.164027 Eh
Sum of electronic and zero-point Energies -1674.701463 Eh
Sum of electronic and thermal Energies -1674.682606 Eh
Sum of electronic and thermal Enthalpies -1674.681662 Eh
Sum of electronic and thermal Free Energies -1674.751145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1375 -1.6214 -1.4252 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7790 -96.2747 -108.6375 10.1783 -3.8713 -2.6263

Report data Creative Commons License
This HTML file Creative Commons License