GENERAL INFO

Title: 000158957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 8 P 2 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: -2551.64200287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8709 1.8092 1.3856 3.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7982 -148.4911 -181.6651 2.5331 12.3841 0.4037

JOB |

Energies

Energy Value Units
SCF Done: -2551.64185357 Eh
Zero-point correction 0.385016 Eh
Thermal correction to Energy 0.419158 Eh
Thermal correction to Enthalpy 0.420102 Eh
Thermal correction to Gibbs Free Energy 0.313396 Eh
Sum of electronic and zero-point Energies -2551.256838 Eh
Sum of electronic and thermal Energies -2551.222695 Eh
Sum of electronic and thermal Enthalpies -2551.221751 Eh
Sum of electronic and thermal Free Energies -2551.328458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1302 1.7782 0.6919 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7137 -148.6701 -178.1677 2.5986 12.2204 -5.9361

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