GENERAL INFO

Title: 000000465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 7 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: -1501.24506191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1909 -1.7296 3.8172 4.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4652 -105.1554 -111.0438 1.1418 -19.7975 -6.6553

JOB |

Energies

Energy Value Units
SCF Done: -1501.24506635 Eh
Zero-point correction 0.203259 Eh
Thermal correction to Energy 0.221474 Eh
Thermal correction to Enthalpy 0.222418 Eh
Thermal correction to Gibbs Free Energy 0.155961 Eh
Sum of electronic and zero-point Energies -1501.041808 Eh
Sum of electronic and thermal Energies -1501.023592 Eh
Sum of electronic and thermal Enthalpies -1501.022648 Eh
Sum of electronic and thermal Free Energies -1501.089105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7600 2.5406 -3.0712 4.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7282 -101.3422 -108.0120 -4.7523 20.9094 -5.9809

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