GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-sch3_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33029
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NS
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: -534.146471255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7783 0.2805 -1.5972 6.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9270 -40.3187 -42.5657 0.2851 8.8957 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -534.146471255 Eh
Zero-point correction 0.100975 Eh
Thermal correction to Energy 0.108918 Eh
Thermal correction to Enthalpy 0.109862 Eh
Thermal correction to Gibbs Free Energy 0.063556 Eh
Sum of electronic and zero-point Energies -534.045496 Eh
Sum of electronic and thermal Energies -534.037553 Eh
Sum of electronic and thermal Enthalpies -534.036609 Eh
Sum of electronic and thermal Free Energies -534.082915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7783 0.2805 -1.5972 6.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9270 -40.3187 -42.5657 0.2851 8.8957 0.0160

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