GENERAL INFO

Title: ts_da_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312101
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C74H17NO2S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 363.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3433.51972194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4714 -0.7981 0.0133 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-505.4209 -424.8389 -441.0059 -2.1711 0.1513 1.0683

JOB |

Energies

Energy Value Units
SCF Done: -3433.51972194 Eh
Zero-point correction 0.660455 Eh
Thermal correction to Energy 0.721333 Eh
Thermal correction to Enthalpy 0.722483 Eh
Thermal correction to Gibbs Free Energy 0.570610 Eh
Sum of electronic and zero-point Energies -3432.859267 Eh
Sum of electronic and thermal Energies -3432.798389 Eh
Sum of electronic and thermal Enthalpies -3432.797239 Eh
Sum of electronic and thermal Free Energies -3432.949112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4714 -0.7981 0.0133 2.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-505.4210 -424.8389 -441.0059 -2.1711 0.1512 1.0684

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