GENERAL INFO

Title: 000077395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 O 4 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: -3367.72227321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8032 -1.8597 0.8984 2.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9791 -185.1790 -167.0079 -15.4738 -1.7542 -7.7952

JOB |

Energies

Energy Value Units
SCF Done: -3367.72192412 Eh
Zero-point correction 0.341668 Eh
Thermal correction to Energy 0.373074 Eh
Thermal correction to Enthalpy 0.374018 Eh
Thermal correction to Gibbs Free Energy 0.271003 Eh
Sum of electronic and zero-point Energies -3367.380256 Eh
Sum of electronic and thermal Energies -3367.348850 Eh
Sum of electronic and thermal Enthalpies -3367.347906 Eh
Sum of electronic and thermal Free Energies -3367.450921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4377 -2.3366 -0.0505 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1851 -173.9909 -169.9181 -15.0345 0.2746 -6.4126

Report data Creative Commons License
This HTML file Creative Commons License