GENERAL INFO

Title: HNSi_s_v1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C15H19NO2SiS
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1476.00649053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3955 -2.8404 -5.6417 7.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9295 -130.4865 -140.8032 -3.5728 -9.7010 -11.6273

JOB |

Energies

Energy Value Units
SCF Done: -1476.00649053 Eh
Zero-point correction 0.310595 Eh
Thermal correction to Energy 0.332014 Eh
Thermal correction to Enthalpy 0.332958 Eh
Thermal correction to Gibbs Free Energy 0.259133 Eh
Sum of electronic and zero-point Energies -1475.695895 Eh
Sum of electronic and thermal Energies -1475.674477 Eh
Sum of electronic and thermal Enthalpies -1475.673533 Eh
Sum of electronic and thermal Free Energies -1475.747357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3955 -2.8404 -5.6417 7.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9295 -130.4865 -140.8033 -3.5728 -9.7010 -11.6273

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