GENERAL INFO

Title: im1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315340
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: -2466.42430873 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9772 -17.2545 13.7630 23.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9989 -235.5121 -280.0076 28.8903 -12.9709 15.1352

JOB |

Energies

Energy Value Units
SCF Done: -2466.42430873 Eh
Zero-point correction 0.631536 Eh
Thermal correction to Energy 0.671264 Eh
Thermal correction to Enthalpy 0.672208 Eh
Thermal correction to Gibbs Free Energy 0.556405 Eh
Sum of electronic and zero-point Energies -2465.792773 Eh
Sum of electronic and thermal Energies -2465.753045 Eh
Sum of electronic and thermal Enthalpies -2465.752101 Eh
Sum of electronic and thermal Free Energies -2465.867904 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9772 -17.2545 13.7630 23.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9988 -235.5122 -280.0076 28.8903 -12.9709 15.1352

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