GENERAL INFO

Title: trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315329
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: -2466.46370334 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -8.6416 -15.6375 17.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0685 -252.7774 -316.7173 1.9028 5.7418 -41.3902

JOB |

Energies

Energy Value Units
SCF Done: -2466.46370334 Eh
Zero-point correction 0.632250 Eh
Thermal correction to Energy 0.672189 Eh
Thermal correction to Enthalpy 0.673134 Eh
Thermal correction to Gibbs Free Energy 0.555548 Eh
Sum of electronic and zero-point Energies -2465.831454 Eh
Sum of electronic and thermal Energies -2465.791514 Eh
Sum of electronic and thermal Enthalpies -2465.790570 Eh
Sum of electronic and thermal Free Energies -2465.908155 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 -8.6416 -15.6375 17.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0687 -252.7775 -316.7174 1.9028 5.7418 -41.3902

Report data Creative Commons License
This HTML file Creative Commons License