GENERAL INFO

Title: 000246415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl4NOPS
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: -3135.84094051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1393 -2.3635 -1.8461 3.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4797 -165.7697 -163.5054 1.4031 4.2988 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -3135.84093138 Eh
Zero-point correction 0.233620 Eh
Thermal correction to Energy 0.256415 Eh
Thermal correction to Enthalpy 0.257359 Eh
Thermal correction to Gibbs Free Energy 0.175396 Eh
Sum of electronic and zero-point Energies -3135.607311 Eh
Sum of electronic and thermal Energies -3135.584516 Eh
Sum of electronic and thermal Enthalpies -3135.583572 Eh
Sum of electronic and thermal Free Energies -3135.665536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1733 -2.4357 -1.7463 3.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3216 -166.1419 -163.3551 2.3639 4.7863 0.1437

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