GENERAL INFO

Title: cat5_TS4antireA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19999
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C46H43N3O5S
Calculation type: Geometry optimization TS
Method(s): RB97D
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: -2715.72448304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 1.5632 -0.5190 2.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2369 -324.3569 -327.3946 -11.5076 -20.5814 16.4642

JOB |

Energies

Energy Value Units
SCF Done: -2715.72448304 Eh
Zero-point correction 0.782190 Eh
Thermal correction to Energy 0.827766 Eh
Thermal correction to Enthalpy 0.828710 Eh
Thermal correction to Gibbs Free Energy 0.706145 Eh
Sum of electronic and zero-point Energies -2714.942293 Eh
Sum of electronic and thermal Energies -2714.896717 Eh
Sum of electronic and thermal Enthalpies -2714.895773 Eh
Sum of electronic and thermal Free Energies -2715.018338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5889 1.5632 -0.5190 2.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2378 -324.3577 -327.3946 -11.5077 -20.5813 16.4640

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