GENERAL INFO

Title: 000087566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 O 2 P 2 S 5
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: -3138.93784852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2850 0.3571 0.1034 3.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9517 -156.0225 -161.1642 1.9978 -18.8896 -4.6460

JOB |

Energies

Energy Value Units
SCF Done: -3138.93776960 Eh
Zero-point correction 0.278104 Eh
Thermal correction to Energy 0.305203 Eh
Thermal correction to Enthalpy 0.306148 Eh
Thermal correction to Gibbs Free Energy 0.215441 Eh
Sum of electronic and zero-point Energies -3138.659665 Eh
Sum of electronic and thermal Energies -3138.632566 Eh
Sum of electronic and thermal Enthalpies -3138.631622 Eh
Sum of electronic and thermal Free Energies -3138.722328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2973 0.2021 -0.1109 3.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8746 -158.8951 -159.8248 -1.2637 -17.4187 -6.3170

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