GENERAL INFO

Title: 000242983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22Cl3N2OPS
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: -2925.62167040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4111 -2.1973 0.2575 5.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5855 -172.6374 -182.1116 -3.2602 1.6471 6.7049

JOB |

Energies

Energy Value Units
SCF Done: -2925.62128152 Eh
Zero-point correction 0.358858 Eh
Thermal correction to Energy 0.383436 Eh
Thermal correction to Enthalpy 0.384380 Eh
Thermal correction to Gibbs Free Energy 0.301943 Eh
Sum of electronic and zero-point Energies -2925.262423 Eh
Sum of electronic and thermal Energies -2925.237846 Eh
Sum of electronic and thermal Enthalpies -2925.236902 Eh
Sum of electronic and thermal Free Energies -2925.319338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5456 0.6137 3.6234 5.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7283 -174.3340 -183.2891 -1.4067 -2.1041 7.9231

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