GENERAL INFO

Title: 000122479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 O 4 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: -1353.01559647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7527 0.5696 2.3484 4.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7504 -81.1013 -107.0796 -2.5012 -0.5385 -7.9900

JOB |

Energies

Energy Value Units
SCF Done: -1353.01549249 Eh
Zero-point correction 0.221701 Eh
Thermal correction to Energy 0.241226 Eh
Thermal correction to Enthalpy 0.242170 Eh
Thermal correction to Gibbs Free Energy 0.170412 Eh
Sum of electronic and zero-point Energies -1352.793791 Eh
Sum of electronic and thermal Energies -1352.774267 Eh
Sum of electronic and thermal Enthalpies -1352.773323 Eh
Sum of electronic and thermal Free Energies -1352.845081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1989 -3.2712 -2.0957 4.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7497 -90.2060 -107.7208 2.2468 5.9576 2.0433

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