GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322429
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C5H6ClF10S2
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -2449.09455466 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 -0.0471 -0.0187 0.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9343 -116.7663 -116.7646 -0.1642 -0.2673 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2449.09455466 Eh
Zero-point correction 0.132133 Eh
Thermal correction to Energy 0.149398 Eh
Thermal correction to Enthalpy 0.150343 Eh
Thermal correction to Gibbs Free Energy 0.081696 Eh
Sum of electronic and zero-point Energies -2448.962422 Eh
Sum of electronic and thermal Energies -2448.945156 Eh
Sum of electronic and thermal Enthalpies -2448.944212 Eh
Sum of electronic and thermal Free Energies -2449.012858 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 -0.0471 -0.0187 0.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9343 -116.7663 -116.7646 -0.1642 -0.2673 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License