GENERAL INFO

Title: 000038758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 O 5 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: -1620.94963754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2557 -0.9291 3.9753 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1952 -125.5291 -139.2263 -2.3623 -6.0731 -5.8377

JOB |

Energies

Energy Value Units
SCF Done: -1620.94964791 Eh
Zero-point correction 0.301660 Eh
Thermal correction to Energy 0.325020 Eh
Thermal correction to Enthalpy 0.325964 Eh
Thermal correction to Gibbs Free Energy 0.244832 Eh
Sum of electronic and zero-point Energies -1620.647988 Eh
Sum of electronic and thermal Energies -1620.624628 Eh
Sum of electronic and thermal Enthalpies -1620.623684 Eh
Sum of electronic and thermal Free Energies -1620.704816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5151 2.0568 -3.4229 4.2711

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3477 -124.0868 -141.3688 -3.4569 8.5742 -0.1366

Report data Creative Commons License
This HTML file Creative Commons License