GENERAL INFO

Title: 000093995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 O 2 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: -1681.71107705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1130 -3.2380 -0.9844 3.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3341 -124.5063 -119.8511 2.1080 -0.2791 -6.5651

JOB |

Energies

Energy Value Units
SCF Done: -1681.71111324 Eh
Zero-point correction 0.316738 Eh
Thermal correction to Energy 0.337063 Eh
Thermal correction to Enthalpy 0.338007 Eh
Thermal correction to Gibbs Free Energy 0.266082 Eh
Sum of electronic and zero-point Energies -1681.394375 Eh
Sum of electronic and thermal Energies -1681.374050 Eh
Sum of electronic and thermal Enthalpies -1681.373106 Eh
Sum of electronic and thermal Free Energies -1681.445031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1816 -3.0406 1.4784 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4110 -119.9753 -122.4193 -2.1875 0.0431 6.8531

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