GENERAL INFO

Title: 000210952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H25NO5P2S2
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: -2304.18064979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6986 3.8723 -2.2499 6.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9751 -150.4494 -148.1898 -11.0640 -6.5176 0.6074

JOB |

Energies

Energy Value Units
SCF Done: -2304.18042596 Eh
Zero-point correction 0.358593 Eh
Thermal correction to Energy 0.387872 Eh
Thermal correction to Enthalpy 0.388816 Eh
Thermal correction to Gibbs Free Energy 0.293448 Eh
Sum of electronic and zero-point Energies -2303.821833 Eh
Sum of electronic and thermal Energies -2303.792554 Eh
Sum of electronic and thermal Enthalpies -2303.791610 Eh
Sum of electronic and thermal Free Energies -2303.886978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0317 3.6201 1.9269 6.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5603 -147.2289 -146.7325 5.3516 -6.5984 -2.6866

Report data Creative Commons License
This HTML file Creative Commons License