GENERAL INFO

Title: im3-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315335
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2466.42234456 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4631 -6.0979 -15.5008 22.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9261 -186.3160 -285.6729 28.8335 23.8953 -3.4750

JOB |

Energies

Energy Value Units
SCF Done: -2466.42234456 Eh
Zero-point correction 0.631655 Eh
Thermal correction to Energy 0.670476 Eh
Thermal correction to Enthalpy 0.671420 Eh
Thermal correction to Gibbs Free Energy 0.558506 Eh
Sum of electronic and zero-point Energies -2465.790690 Eh
Sum of electronic and thermal Energies -2465.751869 Eh
Sum of electronic and thermal Enthalpies -2465.750925 Eh
Sum of electronic and thermal Free Energies -2465.863838 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4631 -6.0979 -15.5008 22.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9262 -186.3160 -285.6729 28.8334 23.8953 -3.4750

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