GENERAL INFO

Title: im1-trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315339
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: -2466.42321573 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 24.4934 -7.1750 25.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6510 -283.9630 -276.3692 -7.1810 -0.4362 -9.5363

JOB |

Energies

Energy Value Units
SCF Done: -2466.42321573 Eh
Zero-point correction 0.631562 Eh
Thermal correction to Energy 0.670396 Eh
Thermal correction to Enthalpy 0.671341 Eh
Thermal correction to Gibbs Free Energy 0.559013 Eh
Sum of electronic and zero-point Energies -2465.791653 Eh
Sum of electronic and thermal Energies -2465.752819 Eh
Sum of electronic and thermal Enthalpies -2465.751875 Eh
Sum of electronic and thermal Free Energies -2465.864203 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7459 24.4934 -7.1751 25.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6509 -283.9630 -276.3692 -7.1810 -0.4361 -9.5363

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