GENERAL INFO

Title: 000089189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 O 6 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: -2097.68385454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7543 -2.7467 2.0119 6.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0146 -150.0191 -153.5126 -9.5178 2.9692 -3.1610

JOB |

Energies

Energy Value Units
SCF Done: -2097.68387664 Eh
Zero-point correction 0.374248 Eh
Thermal correction to Energy 0.403847 Eh
Thermal correction to Enthalpy 0.404791 Eh
Thermal correction to Gibbs Free Energy 0.308757 Eh
Sum of electronic and zero-point Energies -2097.309629 Eh
Sum of electronic and thermal Energies -2097.280030 Eh
Sum of electronic and thermal Enthalpies -2097.279086 Eh
Sum of electronic and thermal Free Energies -2097.375120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3779 1.4792 -1.3572 6.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2472 -144.9925 -153.7743 6.6560 -0.6967 -3.9638

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