GENERAL INFO

Title: 000247707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O6S
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: -1084.17316869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4206 0.7333 2.7765 7.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1338 -87.8986 -83.4916 18.8895 -8.6333 -5.2439

JOB |

Energies

Energy Value Units
SCF Done: -1084.17317442 Eh
Zero-point correction 0.188149 Eh
Thermal correction to Energy 0.202836 Eh
Thermal correction to Enthalpy 0.203780 Eh
Thermal correction to Gibbs Free Energy 0.146035 Eh
Sum of electronic and zero-point Energies -1083.985026 Eh
Sum of electronic and thermal Energies -1083.970338 Eh
Sum of electronic and thermal Enthalpies -1083.969394 Eh
Sum of electronic and thermal Free Energies -1084.027140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3492 -0.4696 -3.0138 7.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3999 -81.2902 -87.7502 -18.6263 1.5136 -6.1407

Report data Creative Commons License
This HTML file Creative Commons License