GENERAL INFO

Title: 000210228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -2192.98121763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8959 1.4536 4.1506 6.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3730 -160.1936 -187.6637 0.3442 -16.2703 -7.4811

JOB |

Energies

Energy Value Units
SCF Done: -2192.98109307 Eh
Zero-point correction 0.422858 Eh
Thermal correction to Energy 0.455055 Eh
Thermal correction to Enthalpy 0.455999 Eh
Thermal correction to Gibbs Free Energy 0.350573 Eh
Sum of electronic and zero-point Energies -2192.558235 Eh
Sum of electronic and thermal Energies -2192.526038 Eh
Sum of electronic and thermal Enthalpies -2192.525094 Eh
Sum of electronic and thermal Free Energies -2192.630520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0473 -1.4738 3.9562 6.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7738 -163.1455 -186.1246 -5.9989 18.0767 10.3443

Report data Creative Commons License
This HTML file Creative Commons License