GENERAL INFO

Title: 000210603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19ClNO5PS2
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: -2495.33332254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0813 1.5021 -3.8557 6.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2234 -156.3677 -164.3285 -2.1246 16.6110 8.5364

JOB |

Energies

Energy Value Units
SCF Done: -2495.33337276 Eh
Zero-point correction 0.301634 Eh
Thermal correction to Energy 0.329418 Eh
Thermal correction to Enthalpy 0.330362 Eh
Thermal correction to Gibbs Free Energy 0.239303 Eh
Sum of electronic and zero-point Energies -2495.031739 Eh
Sum of electronic and thermal Energies -2495.003955 Eh
Sum of electronic and thermal Enthalpies -2495.003011 Eh
Sum of electronic and thermal Free Energies -2495.094070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9560 -0.8789 4.1955 6.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2219 -154.2885 -169.3886 0.2203 -17.8261 6.8647

Report data Creative Commons License
This HTML file Creative Commons License