GENERAL INFO

Title: im1-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315341
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: -2466.42234406 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1917 -9.6767 17.6187 23.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3609 -197.3674 -289.9654 30.2217 -25.4987 9.7554

JOB |

Energies

Energy Value Units
SCF Done: -2466.42234406 Eh
Zero-point correction 0.631662 Eh
Thermal correction to Energy 0.670552 Eh
Thermal correction to Enthalpy 0.671496 Eh
Thermal correction to Gibbs Free Energy 0.558517 Eh
Sum of electronic and zero-point Energies -2465.790682 Eh
Sum of electronic and thermal Energies -2465.751792 Eh
Sum of electronic and thermal Enthalpies -2465.750848 Eh
Sum of electronic and thermal Free Energies -2465.863828 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1917 -9.6767 17.6187 23.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3611 -197.3674 -289.9654 30.2216 -25.4986 9.7554

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