GENERAL INFO

Title: 2_6-diisopropylphenylthioether_S2_NH3_TS_exo_S_transS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Biosca, Maria
Formula: C 51 H 69 N 1 O 3 P 1 Pd 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3131.61990793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5822 -10.2845 -6.1254 12.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8723 -294.8561 -331.9750 -18.8602 -6.5600 30.2650

JOB |

Energies

Energy Value Units
SCF Done: -3131.61990793 Eh
Zero-point correction 1.096806 Eh
Thermal correction to Energy 1.159424 Eh
Thermal correction to Enthalpy 1.160368 Eh
Thermal correction to Gibbs Free Energy 0.999295 Eh
Sum of electronic and zero-point Energies -3130.523102 Eh
Sum of electronic and thermal Energies -3130.460484 Eh
Sum of electronic and thermal Enthalpies -3130.459540 Eh
Sum of electronic and thermal Free Energies -3130.620613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5822 -10.2845 -6.1254 12.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-295.8724 -294.8563 -331.9750 -18.8602 -6.5600 30.2650

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