GENERAL INFO

Title: cisb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315347
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: -2466.45679466 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5556 -16.1442 15.9417 22.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1906 -293.8107 -296.4765 -12.4180 9.0870 41.2733

JOB |

Energies

Energy Value Units
SCF Done: -2466.45679466 Eh
Zero-point correction 0.632847 Eh
Thermal correction to Energy 0.672615 Eh
Thermal correction to Enthalpy 0.673559 Eh
Thermal correction to Gibbs Free Energy 0.557235 Eh
Sum of electronic and zero-point Energies -2465.823947 Eh
Sum of electronic and thermal Energies -2465.784180 Eh
Sum of electronic and thermal Enthalpies -2465.783236 Eh
Sum of electronic and thermal Free Energies -2465.899560 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5555 -16.1442 15.9417 22.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1907 -293.8108 -296.4765 -12.4181 9.0870 41.2734

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