GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-sch3_6311+Gd_ch2cl2-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33119
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NOS
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: -647.537214954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9925 -3.2898 0.0947 6.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1592 -49.0140 -53.0793 -6.7187 -0.4203 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -647.537214954 Eh
Zero-point correction 0.111060 Eh
Thermal correction to Energy 0.119526 Eh
Thermal correction to Enthalpy 0.120470 Eh
Thermal correction to Gibbs Free Energy 0.074165 Eh
Sum of electronic and zero-point Energies -647.426155 Eh
Sum of electronic and thermal Energies -647.417689 Eh
Sum of electronic and thermal Enthalpies -647.416745 Eh
Sum of electronic and thermal Free Energies -647.463050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9925 -3.2898 0.0947 6.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1592 -49.0140 -53.0793 -6.7187 -0.4203 0.0160

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