GENERAL INFO

Title: 000246417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15Cl3NOPS
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: -2676.46686108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1352 1.8854 -3.1579 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4755 -139.2028 -173.2942 0.8976 -9.3727 -6.1689

JOB |

Energies

Energy Value Units
SCF Done: -2676.46687758 Eh
Zero-point correction 0.242517 Eh
Thermal correction to Energy 0.264169 Eh
Thermal correction to Enthalpy 0.265113 Eh
Thermal correction to Gibbs Free Energy 0.187529 Eh
Sum of electronic and zero-point Energies -2676.224361 Eh
Sum of electronic and thermal Energies -2676.202709 Eh
Sum of electronic and thermal Enthalpies -2676.201765 Eh
Sum of electronic and thermal Free Energies -2676.279349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7934 1.6186 -2.0960 3.8492

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8866 -159.6631 -137.3447 -14.3032 -1.8770 -2.4451

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