GENERAL INFO

Title: 000094438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 O 6 P 2 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: -2167.01557331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 0.9166 -0.0329 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7628 -121.5787 -135.9509 0.0636 5.9549 -0.3046

JOB |

Energies

Energy Value Units
SCF Done: -2167.01550752 Eh
Zero-point correction 0.232607 Eh
Thermal correction to Energy 0.255959 Eh
Thermal correction to Enthalpy 0.256903 Eh
Thermal correction to Gibbs Free Energy 0.177799 Eh
Sum of electronic and zero-point Energies -2166.782901 Eh
Sum of electronic and thermal Energies -2166.759549 Eh
Sum of electronic and thermal Enthalpies -2166.758605 Eh
Sum of electronic and thermal Free Energies -2166.837709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0340 0.9171 -0.0210 0.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1648 -122.7546 -131.5551 0.1149 13.5737 0.0707

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