GENERAL INFO

Title: 000156887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 O 2 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: -1200.43377818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0467 1.5388 0.7457 2.6670

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5783 -81.7885 -89.9252 -2.7978 1.5420 3.4870

JOB |

Energies

Energy Value Units
SCF Done: -1200.43378439 Eh
Zero-point correction 0.173355 Eh
Thermal correction to Energy 0.187702 Eh
Thermal correction to Enthalpy 0.188647 Eh
Thermal correction to Gibbs Free Energy 0.129557 Eh
Sum of electronic and zero-point Energies -1200.260430 Eh
Sum of electronic and thermal Energies -1200.246082 Eh
Sum of electronic and thermal Enthalpies -1200.245138 Eh
Sum of electronic and thermal Free Energies -1200.304227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4237 0.8513 -0.7187 2.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2880 -81.6279 -90.4626 0.1594 0.1980 -3.4502

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