GENERAL INFO

Title: 000197982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 1 O 5 P 1 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: -1999.33375814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0375 -0.9737 -0.0415 6.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6836 -149.5558 -135.8821 -3.3756 3.5911 5.6041

JOB |

Energies

Energy Value Units
SCF Done: -1999.33386948 Eh
Zero-point correction 0.332639 Eh
Thermal correction to Energy 0.358763 Eh
Thermal correction to Enthalpy 0.359707 Eh
Thermal correction to Gibbs Free Energy 0.272803 Eh
Sum of electronic and zero-point Energies -1999.001230 Eh
Sum of electronic and thermal Energies -1998.975106 Eh
Sum of electronic and thermal Enthalpies -1998.974162 Eh
Sum of electronic and thermal Free Energies -1999.061067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9230 1.5011 -0.2482 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5393 -150.9055 -133.9355 -4.8150 -2.7950 -0.7651

Report data Creative Commons License
This HTML file Creative Commons License