GENERAL INFO

Title: 000298824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23O2PS
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: -1321.79181829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7980 3.1052 -1.9485 4.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6513 -115.3976 -114.3298 -5.6657 2.0769 2.8490

JOB |

Energies

Energy Value Units
SCF Done: -1321.79185818 Eh
Zero-point correction 0.324499 Eh
Thermal correction to Energy 0.343915 Eh
Thermal correction to Enthalpy 0.344860 Eh
Thermal correction to Gibbs Free Energy 0.277986 Eh
Sum of electronic and zero-point Energies -1321.467360 Eh
Sum of electronic and thermal Energies -1321.447943 Eh
Sum of electronic and thermal Enthalpies -1321.446999 Eh
Sum of electronic and thermal Free Energies -1321.513872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8842 -3.5057 0.9077 4.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3785 -115.8557 -112.7277 5.8027 -0.3126 1.7421

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