GENERAL INFO

Title: im4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315331
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: -2466.43051845 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7034 -9.2782 -3.9715 17.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4796 -259.3615 -254.9743 -31.4571 1.6881 16.1418

JOB |

Energies

Energy Value Units
SCF Done: -2466.43051845 Eh
Zero-point correction 0.631574 Eh
Thermal correction to Energy 0.671207 Eh
Thermal correction to Enthalpy 0.672151 Eh
Thermal correction to Gibbs Free Energy 0.556784 Eh
Sum of electronic and zero-point Energies -2465.798944 Eh
Sum of electronic and thermal Energies -2465.759311 Eh
Sum of electronic and thermal Enthalpies -2465.758367 Eh
Sum of electronic and thermal Free Energies -2465.873734 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7034 -9.2782 -3.9715 17.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4800 -259.3618 -254.9744 -31.4572 1.6880 16.1418

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