GENERAL INFO

Title: 000186791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 O 4 P 1 S 1
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: -1472.08407547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6681 -1.8554 -1.5736 3.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1678 -119.5051 -118.9254 2.7742 7.4008 -5.6686

JOB |

Energies

Energy Value Units
SCF Done: -1472.08399037 Eh
Zero-point correction 0.330242 Eh
Thermal correction to Energy 0.353045 Eh
Thermal correction to Enthalpy 0.353989 Eh
Thermal correction to Gibbs Free Energy 0.271668 Eh
Sum of electronic and zero-point Energies -1471.753748 Eh
Sum of electronic and thermal Energies -1471.730946 Eh
Sum of electronic and thermal Enthalpies -1471.730002 Eh
Sum of electronic and thermal Free Energies -1471.812322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2980 1.7239 2.1872 3.6107

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2880 -115.5342 -123.9163 -0.7425 -6.4839 -6.1414

Report data Creative Commons License
This HTML file Creative Commons License