GENERAL INFO

Title: 000041718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 4 P 1 S 3
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: -2190.59991568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0333 3.4118 5.6991 6.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0473 -121.1539 -143.5806 -0.8478 -10.6912 -1.0359

JOB |

Energies

Energy Value Units
SCF Done: -2190.59986205 Eh
Zero-point correction 0.295992 Eh
Thermal correction to Energy 0.321389 Eh
Thermal correction to Enthalpy 0.322333 Eh
Thermal correction to Gibbs Free Energy 0.238159 Eh
Sum of electronic and zero-point Energies -2190.303870 Eh
Sum of electronic and thermal Energies -2190.278474 Eh
Sum of electronic and thermal Enthalpies -2190.277529 Eh
Sum of electronic and thermal Free Energies -2190.361703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 4.7023 -4.6890 6.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9103 -121.5238 -141.8195 1.3849 -12.1162 3.8467

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