GENERAL INFO

Title: 000074447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 4 P 1 S 2
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: -1634.55013230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2998 -0.3484 2.1696 2.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2927 -81.2893 -101.1719 -5.2406 11.3661 -0.2548

JOB |

Energies

Energy Value Units
SCF Done: -1634.55001680 Eh
Zero-point correction 0.164415 Eh
Thermal correction to Energy 0.181613 Eh
Thermal correction to Enthalpy 0.182557 Eh
Thermal correction to Gibbs Free Energy 0.116507 Eh
Sum of electronic and zero-point Energies -1634.385602 Eh
Sum of electronic and thermal Energies -1634.368404 Eh
Sum of electronic and thermal Enthalpies -1634.367460 Eh
Sum of electronic and thermal Free Energies -1634.433509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3223 0.5108 2.1242 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1924 -86.0621 -96.7333 -0.8432 12.5636 -6.0954

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