GENERAL INFO

Title: 000069429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42017
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: -1776.30224055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1269 0.1133 -0.8471 0.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3970 -146.0038 -177.5501 0.6250 -0.5046 1.3511

JOB |

Energies

Energy Value Units
SCF Done: -1776.30210406 Eh
Zero-point correction 0.362296 Eh
Thermal correction to Energy 0.387917 Eh
Thermal correction to Enthalpy 0.388861 Eh
Thermal correction to Gibbs Free Energy 0.302802 Eh
Sum of electronic and zero-point Energies -1775.939808 Eh
Sum of electronic and thermal Energies -1775.914187 Eh
Sum of electronic and thermal Enthalpies -1775.913243 Eh
Sum of electronic and thermal Free Energies -1775.999302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1387 0.0970 -0.8474 0.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6231 -145.7809 -177.3766 0.9719 -0.5319 1.3933

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