GENERAL INFO

Title: 000124964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 O 5 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: -1467.51823030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3917 -0.6242 -2.8999 3.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7357 -104.1420 -116.5257 -10.1212 7.9875 4.1198

JOB |

Energies

Energy Value Units
SCF Done: -1467.51817116 Eh
Zero-point correction 0.255484 Eh
Thermal correction to Energy 0.277222 Eh
Thermal correction to Enthalpy 0.278167 Eh
Thermal correction to Gibbs Free Energy 0.200363 Eh
Sum of electronic and zero-point Energies -1467.262687 Eh
Sum of electronic and thermal Energies -1467.240949 Eh
Sum of electronic and thermal Enthalpies -1467.240005 Eh
Sum of electronic and thermal Free Energies -1467.317808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3813 0.9364 -2.8239 3.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5446 -104.0728 -115.4186 -9.6281 -8.7382 -3.2105

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