GENERAL INFO

Title: 000201152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 6 P 2 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: -1769.05679672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 1.5461 3.7769 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4715 -104.8455 -113.5268 8.4657 -1.8557 1.6855

JOB |

Energies

Energy Value Units
SCF Done: -1769.05675496 Eh
Zero-point correction 0.231285 Eh
Thermal correction to Energy 0.253498 Eh
Thermal correction to Enthalpy 0.254443 Eh
Thermal correction to Gibbs Free Energy 0.176463 Eh
Sum of electronic and zero-point Energies -1768.825470 Eh
Sum of electronic and thermal Energies -1768.803257 Eh
Sum of electronic and thermal Enthalpies -1768.802312 Eh
Sum of electronic and thermal Free Energies -1768.880292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2159 -2.0834 -3.3024 4.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8142 -109.9817 -113.6878 -5.5241 6.7978 -0.8815

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