GENERAL INFO

Title: 000088520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 4 P 2 S 3
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: -2571.75393159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9037 0.6047 2.0641 2.8723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1005 -147.3989 -159.8349 5.7157 -3.6301 -1.3082

JOB |

Energies

Energy Value Units
SCF Done: -2571.75379920 Eh
Zero-point correction 0.337853 Eh
Thermal correction to Energy 0.366793 Eh
Thermal correction to Enthalpy 0.367737 Eh
Thermal correction to Gibbs Free Energy 0.272056 Eh
Sum of electronic and zero-point Energies -2571.415946 Eh
Sum of electronic and thermal Energies -2571.387006 Eh
Sum of electronic and thermal Enthalpies -2571.386062 Eh
Sum of electronic and thermal Free Energies -2571.481743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7961 -1.2777 -1.8407 2.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3172 -150.0924 -157.4192 -3.8062 3.3564 -4.4467

Report data Creative Commons License
This HTML file Creative Commons License