GENERAL INFO

Title: cisb-cisc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315348
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: -2466.45181550 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2997 -15.8655 15.5097 22.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7901 -300.2318 -294.5571 9.0467 -5.8827 43.0489

JOB |

Energies

Energy Value Units
SCF Done: -2466.45181550 Eh
Zero-point correction 0.632308 Eh
Thermal correction to Energy 0.671440 Eh
Thermal correction to Enthalpy 0.672384 Eh
Thermal correction to Gibbs Free Energy 0.556689 Eh
Sum of electronic and zero-point Energies -2465.819508 Eh
Sum of electronic and thermal Energies -2465.780375 Eh
Sum of electronic and thermal Enthalpies -2465.779431 Eh
Sum of electronic and thermal Free Energies -2465.895126 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2997 -15.8655 15.5097 22.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7898 -300.2318 -294.5570 9.0467 -5.8827 43.0489

Report data Creative Commons License
This HTML file Creative Commons License