GENERAL INFO

Title: im2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315337
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization Minimum
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: -2466.43133404 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9492 -4.4572 -3.7261 16.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8382 -249.5665 -252.3947 33.5200 -2.6554 11.2059

JOB |

Energies

Energy Value Units
SCF Done: -2466.43133404 Eh
Zero-point correction 0.631788 Eh
Thermal correction to Energy 0.671251 Eh
Thermal correction to Enthalpy 0.672195 Eh
Thermal correction to Gibbs Free Energy 0.557999 Eh
Sum of electronic and zero-point Energies -2465.799546 Eh
Sum of electronic and thermal Energies -2465.760083 Eh
Sum of electronic and thermal Enthalpies -2465.759139 Eh
Sum of electronic and thermal Free Energies -2465.873335 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9493 -4.4572 -3.7261 16.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8381 -249.5664 -252.3947 33.5200 -2.6554 11.2059

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