GENERAL INFO

Title: /mechanism_and_profile/other NuBaseH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C14H25NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1151.94452496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3822 -2.2647 7.4812 11.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7749 -121.2364 -111.7119 21.7693 -19.7400 20.0530

JOB |

Energies

Energy Value Units
SCF Done: -1151.94452496 Eh
Zero-point correction 0.379598 Eh
Thermal correction to Energy 0.399935 Eh
Thermal correction to Enthalpy 0.400880 Eh
Thermal correction to Gibbs Free Energy 0.330878 Eh
Sum of electronic and zero-point Energies -1151.564927 Eh
Sum of electronic and thermal Energies -1151.544590 Eh
Sum of electronic and thermal Enthalpies -1151.543645 Eh
Sum of electronic and thermal Free Energies -1151.613647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3822 -2.2647 7.4812 11.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7749 -121.2364 -111.7119 21.7693 -19.7400 20.0530

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