GENERAL INFO

Title: 000246418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17Cl3NOPS
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: -2715.71907071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7259 -2.2092 1.4320 3.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9035 -159.0182 -162.2526 -1.2956 0.4336 2.4486

JOB |

Energies

Energy Value Units
SCF Done: -2715.71899810 Eh
Zero-point correction 0.270685 Eh
Thermal correction to Energy 0.293764 Eh
Thermal correction to Enthalpy 0.294708 Eh
Thermal correction to Gibbs Free Energy 0.213257 Eh
Sum of electronic and zero-point Energies -2715.448313 Eh
Sum of electronic and thermal Energies -2715.425234 Eh
Sum of electronic and thermal Enthalpies -2715.424290 Eh
Sum of electronic and thermal Free Energies -2715.505741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8761 -2.1465 -1.2127 3.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4562 -159.8484 -161.6846 1.4318 0.8757 -2.6925

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