GENERAL INFO

Title: rc_da_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312094
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: -3433.53947521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0900 0.3817 2.0699 3.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.5119 -426.2349 -440.2659 0.3376 -12.5377 0.8474

JOB |

Energies

Energy Value Units
SCF Done: -3433.53947521 Eh
Zero-point correction 0.659927 Eh
Thermal correction to Energy 0.722732 Eh
Thermal correction to Enthalpy 0.723882 Eh
Thermal correction to Gibbs Free Energy 0.561609 Eh
Sum of electronic and zero-point Energies -3432.879548 Eh
Sum of electronic and thermal Energies -3432.816743 Eh
Sum of electronic and thermal Enthalpies -3432.815593 Eh
Sum of electronic and thermal Free Energies -3432.977866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0902 0.3818 2.0702 3.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-488.5115 -426.2347 -440.2654 0.3377 -12.5370 0.8474

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