GENERAL INFO

Title: 000069631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -1237.73634997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1778 -0.2538 4.7449 4.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7857 -74.2842 -89.1900 3.6808 -3.6004 1.7637

JOB |

Energies

Energy Value Units
SCF Done: -1237.73626646 Eh
Zero-point correction 0.184772 Eh
Thermal correction to Energy 0.199927 Eh
Thermal correction to Enthalpy 0.200872 Eh
Thermal correction to Gibbs Free Energy 0.141224 Eh
Sum of electronic and zero-point Energies -1237.551494 Eh
Sum of electronic and thermal Energies -1237.536339 Eh
Sum of electronic and thermal Enthalpies -1237.535395 Eh
Sum of electronic and thermal Free Energies -1237.595042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2241 0.1828 4.7363 4.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7289 -73.2488 -86.4608 2.8191 5.2311 -0.1196

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