GENERAL INFO

Title: 000100897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 5 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: -2482.04017111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8446 6.3949 -4.9423 8.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3922 -191.5680 -186.2627 -1.8814 4.8216 -0.7432

JOB |

Energies

Energy Value Units
SCF Done: -2482.03992868 Eh
Zero-point correction 0.467224 Eh
Thermal correction to Energy 0.498512 Eh
Thermal correction to Enthalpy 0.499457 Eh
Thermal correction to Gibbs Free Energy 0.403396 Eh
Sum of electronic and zero-point Energies -2481.572705 Eh
Sum of electronic and thermal Energies -2481.541416 Eh
Sum of electronic and thermal Enthalpies -2481.540472 Eh
Sum of electronic and thermal Free Energies -2481.636533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8273 -7.0876 -3.8929 8.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7662 -190.3715 -186.4701 -0.8455 -6.1770 1.1329

Report data Creative Commons License
This HTML file Creative Commons License