GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-sh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33126
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NOS
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -608.236135329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3426 -2.6902 -1.1168 6.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0682 -44.1582 -42.0067 3.6399 -4.1666 -0.2074

JOB |

Energies

Energy Value Units
SCF Done: -608.236135329 Eh
Zero-point correction 0.081201 Eh
Thermal correction to Energy 0.089520 Eh
Thermal correction to Enthalpy 0.090464 Eh
Thermal correction to Gibbs Free Energy 0.046582 Eh
Sum of electronic and zero-point Energies -608.154935 Eh
Sum of electronic and thermal Energies -608.146616 Eh
Sum of electronic and thermal Enthalpies -608.145672 Eh
Sum of electronic and thermal Free Energies -608.189553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3426 -2.6902 -1.1168 6.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0682 -44.1582 -42.0067 3.6399 -4.1666 -0.2074

Report data Creative Commons License
This HTML file Creative Commons License