GENERAL INFO

Title: im3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315334
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: -2466.42507295 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8980 -9.8687 12.0945 22.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3342 -197.7791 -279.3296 -38.5242 14.4462 4.2950

JOB |

Energies

Energy Value Units
SCF Done: -2466.42507295 Eh
Zero-point correction 0.631826 Eh
Thermal correction to Energy 0.671420 Eh
Thermal correction to Enthalpy 0.672364 Eh
Thermal correction to Gibbs Free Energy 0.556746 Eh
Sum of electronic and zero-point Energies -2465.793247 Eh
Sum of electronic and thermal Energies -2465.753653 Eh
Sum of electronic and thermal Enthalpies -2465.752709 Eh
Sum of electronic and thermal Free Energies -2465.868327 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8981 -9.8686 12.0945 22.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3344 -197.7791 -279.3296 -38.5241 14.4462 4.2950

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