GENERAL INFO

Title: 000183668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 O 3 P 1 S 2
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: -2022.04634812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7315 0.1293 -1.7654 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1580 -183.8331 -155.2565 2.4876 -5.8335 -5.3905

JOB |

Energies

Energy Value Units
SCF Done: -2022.04631536 Eh
Zero-point correction 0.338805 Eh
Thermal correction to Energy 0.365388 Eh
Thermal correction to Enthalpy 0.366332 Eh
Thermal correction to Gibbs Free Energy 0.276163 Eh
Sum of electronic and zero-point Energies -2021.707511 Eh
Sum of electronic and thermal Energies -2021.680927 Eh
Sum of electronic and thermal Enthalpies -2021.679983 Eh
Sum of electronic and thermal Free Energies -2021.770152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 0.0037 1.7979 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7151 -184.3976 -154.9236 -0.9112 6.5441 -3.6610

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