GENERAL INFO

Title: 000200165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -1235.34230265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9530 2.3617 -0.0108 9.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6638 -82.7528 -81.8158 -3.1850 0.0153 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -1235.34229778 Eh
Zero-point correction 0.145850 Eh
Thermal correction to Energy 0.156570 Eh
Thermal correction to Enthalpy 0.157514 Eh
Thermal correction to Gibbs Free Energy 0.109702 Eh
Sum of electronic and zero-point Energies -1235.196448 Eh
Sum of electronic and thermal Energies -1235.185728 Eh
Sum of electronic and thermal Enthalpies -1235.184784 Eh
Sum of electronic and thermal Free Energies -1235.232596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0266 2.0626 0.0000 9.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3626 -82.8304 -81.8160 -4.1361 0.0001 0.0006

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