GENERAL INFO

Title: 000136391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 O 3 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: -1776.30121947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 0.2005 0.0889 0.2224

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9603 -134.8539 -177.1972 0.4413 -1.7669 -1.3332

JOB |

Energies

Energy Value Units
SCF Done: -1776.30121623 Eh
Zero-point correction 0.361454 Eh
Thermal correction to Energy 0.387632 Eh
Thermal correction to Enthalpy 0.388576 Eh
Thermal correction to Gibbs Free Energy 0.297197 Eh
Sum of electronic and zero-point Energies -1775.939762 Eh
Sum of electronic and thermal Energies -1775.913584 Eh
Sum of electronic and thermal Enthalpies -1775.912640 Eh
Sum of electronic and thermal Free Energies -1776.004019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 0.2000 0.0890 0.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5859 -135.1936 -177.2541 0.3524 -1.6023 -0.6905

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