GENERAL INFO

Title: im2-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315336
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: -2466.42564861 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3643 -3.3761 -5.7382 14.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2040 -248.0649 -250.6980 31.9890 1.3292 7.3442

JOB |

Energies

Energy Value Units
SCF Done: -2466.42564861 Eh
Zero-point correction 0.631686 Eh
Thermal correction to Energy 0.670282 Eh
Thermal correction to Enthalpy 0.671226 Eh
Thermal correction to Gibbs Free Energy 0.560515 Eh
Sum of electronic and zero-point Energies -2465.793962 Eh
Sum of electronic and thermal Energies -2465.755367 Eh
Sum of electronic and thermal Enthalpies -2465.754422 Eh
Sum of electronic and thermal Free Energies -2465.865134 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3644 -3.3761 -5.7382 14.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2040 -248.0649 -250.6980 31.9889 1.3292 7.3443

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