GENERAL INFO

Title: 000246414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151686
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: -2715.71856497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3693 -2.4197 -1.2996 4.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0341 -161.8289 -159.7442 1.4514 0.8353 -0.9498

JOB |

Energies

Energy Value Units
SCF Done: -2715.71855945 Eh
Zero-point correction 0.270284 Eh
Thermal correction to Energy 0.293680 Eh
Thermal correction to Enthalpy 0.294624 Eh
Thermal correction to Gibbs Free Energy 0.211419 Eh
Sum of electronic and zero-point Energies -2715.448276 Eh
Sum of electronic and thermal Energies -2715.424880 Eh
Sum of electronic and thermal Enthalpies -2715.423936 Eh
Sum of electronic and thermal Free Energies -2715.507141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4752 -2.3466 -1.1429 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6858 -162.4266 -159.6200 1.7517 1.2709 -0.9324

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