GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-sch2ch3_6311+Gd_ch2cl2_3sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33106
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H10NOS
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 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: -686.863066618 Eh
Zero-point correction 0.139789 Eh
Thermal correction to Energy 0.149350 Eh
Thermal correction to Enthalpy 0.150294 Eh
Thermal correction to Gibbs Free Energy 0.100590 Eh
Sum of electronic and zero-point Energies -686.723278 Eh
Sum of electronic and thermal Energies -686.713717 Eh
Sum of electronic and thermal Enthalpies -686.712773 Eh
Sum of electronic and thermal Free Energies -686.762477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4595 11.6212 -13.8961 25.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2271 -108.0340 -84.7640 -59.0690 37.3841 21.8693

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