GENERAL INFO

Title: 000103027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 6 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: -3197.30688032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.0101 4.7443 4.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5118 -191.3995 -171.6795 2.5643 -0.0425 -0.0537

JOB |

Energies

Energy Value Units
SCF Done: -3197.30650720 Eh
Zero-point correction 0.384063 Eh
Thermal correction to Energy 0.417597 Eh
Thermal correction to Enthalpy 0.418541 Eh
Thermal correction to Gibbs Free Energy 0.312106 Eh
Sum of electronic and zero-point Energies -3196.922444 Eh
Sum of electronic and thermal Energies -3196.888910 Eh
Sum of electronic and thermal Enthalpies -3196.887966 Eh
Sum of electronic and thermal Free Energies -3196.994401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 4.7450 -0.0028 4.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0834 -169.9790 -190.8390 -0.0168 0.2312 0.0035

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