GENERAL INFO

Title: TSB4B5
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5176
Program: Gaussian 16 ES64L-G16RevA.03
Author: diaz, alex
Formula: C29H29ClN2O3PRhS
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 393.150 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: -2767.81095975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 3.2283 -4.3151 5.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3867 -267.3022 -250.0831 -2.2100 9.3768 9.0950

JOB |

Energies

Energy Value Units
SCF Done: -2767.81095975 Eh
Zero-point correction 0.517607 Eh
Thermal correction to Energy 0.578107 Eh
Thermal correction to Enthalpy 0.579352 Eh
Thermal correction to Gibbs Free Energy 0.405544 Eh
Sum of electronic and zero-point Energies -2767.293353 Eh
Sum of electronic and thermal Energies -2767.232852 Eh
Sum of electronic and thermal Enthalpies -2767.231607 Eh
Sum of electronic and thermal Free Energies -2767.405416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 3.2284 -4.3151 5.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3870 -267.3023 -250.0834 -2.2099 9.3768 9.0950

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