GENERAL INFO

Title: 000000561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 O 6 P 1 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: -1424.89573423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3879 -0.8829 2.5514 6.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1025 -104.2700 -92.7835 -5.8549 -10.9961 3.0470

JOB |

Energies

Energy Value Units
SCF Done: -1424.89571864 Eh
Zero-point correction 0.174286 Eh
Thermal correction to Energy 0.192232 Eh
Thermal correction to Enthalpy 0.193176 Eh
Thermal correction to Gibbs Free Energy 0.124663 Eh
Sum of electronic and zero-point Energies -1424.721433 Eh
Sum of electronic and thermal Energies -1424.703487 Eh
Sum of electronic and thermal Enthalpies -1424.702543 Eh
Sum of electronic and thermal Free Energies -1424.771056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3228 1.5590 2.3855 6.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9725 -105.3852 -91.4595 -1.8724 10.6311 -2.3301

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