GENERAL INFO

Title: product_da_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312096
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C74H17NO2S
Calculation type: Geometry optimization Minimum
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: -3433.56786937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5401 -0.4248 0.8811 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.5604 -427.7585 -441.4794 0.4257 -6.6236 1.0011

JOB |

Energies

Energy Value Units
SCF Done: -3433.56786937 Eh
Zero-point correction 0.665642 Eh
Thermal correction to Energy 0.725350 Eh
Thermal correction to Enthalpy 0.726500 Eh
Thermal correction to Gibbs Free Energy 0.578364 Eh
Sum of electronic and zero-point Energies -3432.902228 Eh
Sum of electronic and thermal Energies -3432.842520 Eh
Sum of electronic and thermal Enthalpies -3432.841370 Eh
Sum of electronic and thermal Free Energies -3432.989505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5400 -0.4249 0.8809 3.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.5610 -427.7585 -441.4796 0.4257 -6.6236 1.0008

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