GENERAL INFO

Title: 000076420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 4 P 2 S 4
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: -3048.26616825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 1.8281 4.3030 4.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4511 -173.1161 -187.2028 -10.3379 -0.3975 1.3613

JOB |

Energies

Energy Value Units
SCF Done: -3048.26618057 Eh
Zero-point correction 0.394087 Eh
Thermal correction to Energy 0.427047 Eh
Thermal correction to Enthalpy 0.427991 Eh
Thermal correction to Gibbs Free Energy 0.324382 Eh
Sum of electronic and zero-point Energies -3047.872094 Eh
Sum of electronic and thermal Energies -3047.839134 Eh
Sum of electronic and thermal Enthalpies -3047.838190 Eh
Sum of electronic and thermal Free Energies -3047.941798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4440 -2.4709 3.8389 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0895 -169.7661 -185.3300 -10.7138 -1.6981 0.4631

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