GENERAL INFO

Title: 2_6-diisopropylphenylthioether_S2_NH3_TS_exo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9077
Program: Gaussian 09 EM64L-G09RevA.02
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
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3131.61202681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6881 -11.7082 -6.0722 14.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5538 -287.0607 -327.4258 16.9053 11.0433 36.4507

JOB |

Energies

Energy Value Units
SCF Done: -3131.61202681 Eh
Zero-point correction 1.096850 Eh
Thermal correction to Energy 1.159460 Eh
Thermal correction to Enthalpy 1.160404 Eh
Thermal correction to Gibbs Free Energy 0.999609 Eh
Sum of electronic and zero-point Energies -3130.515177 Eh
Sum of electronic and thermal Energies -3130.452567 Eh
Sum of electronic and thermal Enthalpies -3130.451623 Eh
Sum of electronic and thermal Free Energies -3130.612417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6881 -11.7082 -6.0722 14.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5537 -287.0607 -327.4258 16.9052 11.0433 36.4507

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