GENERAL INFO

Title: 000026449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1579.34981276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4565 -2.0409 -7.6926 9.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7872 -117.3765 -122.5342 -7.1773 7.9606 -7.0608

JOB |

Energies

Energy Value Units
SCF Done: -1579.34978526 Eh
Zero-point correction 0.240811 Eh
Thermal correction to Energy 0.263119 Eh
Thermal correction to Enthalpy 0.264064 Eh
Thermal correction to Gibbs Free Energy 0.186446 Eh
Sum of electronic and zero-point Energies -1579.108974 Eh
Sum of electronic and thermal Energies -1579.086666 Eh
Sum of electronic and thermal Enthalpies -1579.085722 Eh
Sum of electronic and thermal Free Energies -1579.163339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5860 2.5758 7.4520 9.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3230 -118.2675 -121.2501 6.5713 -8.5171 -7.2028

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