GENERAL INFO

Title: im3-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315333
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: -2466.42338779 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8453 -23.2322 8.2709 25.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4019 -276.5338 -276.2049 -21.9719 0.8658 -4.7013

JOB |

Energies

Energy Value Units
SCF Done: -2466.42338779 Eh
Zero-point correction 0.631643 Eh
Thermal correction to Energy 0.670430 Eh
Thermal correction to Enthalpy 0.671374 Eh
Thermal correction to Gibbs Free Energy 0.559147 Eh
Sum of electronic and zero-point Energies -2465.791745 Eh
Sum of electronic and thermal Energies -2465.752958 Eh
Sum of electronic and thermal Enthalpies -2465.752014 Eh
Sum of electronic and thermal Free Energies -2465.864241 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8454 -23.2322 8.2709 25.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4020 -276.5338 -276.2049 -21.9718 0.8658 -4.7013

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