GENERAL INFO

Title: cisa-cisb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315350
Program: Gaussian 16 ES64L-G16RevC.02
Author: Phung, Quan
Formula: C36H35N2O3PS
Calculation type: Geometry optimization TS
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: -2466.45579599 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2916 -15.8799 15.2798 22.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2587 -297.3722 -293.6237 1.3143 -7.0762 42.9218

JOB |

Energies

Energy Value Units
SCF Done: -2466.45579599 Eh
Zero-point correction 0.632421 Eh
Thermal correction to Energy 0.671521 Eh
Thermal correction to Enthalpy 0.672465 Eh
Thermal correction to Gibbs Free Energy 0.557488 Eh
Sum of electronic and zero-point Energies -2465.823375 Eh
Sum of electronic and thermal Energies -2465.784275 Eh
Sum of electronic and thermal Enthalpies -2465.783331 Eh
Sum of electronic and thermal Free Energies -2465.898308 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2916 -15.8798 15.2798 22.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2591 -297.3724 -293.6238 1.3145 -7.0762 42.9218

Report data Creative Commons License
This HTML file Creative Commons License