GENERAL INFO

Title: 000179946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1702.59210332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2164 -0.3780 0.5047 2.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4718 -145.3543 -154.7529 -10.6957 -3.2405 -1.9140

JOB |

Energies

Energy Value Units
SCF Done: -1702.59219301 Eh
Zero-point correction 0.392041 Eh
Thermal correction to Energy 0.418720 Eh
Thermal correction to Enthalpy 0.419664 Eh
Thermal correction to Gibbs Free Energy 0.331863 Eh
Sum of electronic and zero-point Energies -1702.200152 Eh
Sum of electronic and thermal Energies -1702.173473 Eh
Sum of electronic and thermal Enthalpies -1702.172529 Eh
Sum of electronic and thermal Free Energies -1702.260330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0146 -1.0687 0.3330 2.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5422 -150.7640 -154.9884 -6.1434 -0.6077 -3.6347

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