GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32560
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NS
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -573.479269164

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2999 -20.7195 -19.4815 34.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8115 -138.1989 -125.0472 77.7165 68.7826 -84.3911

JOB |

Energies

Energy Value Units
SCF Done: -573.479269164
Zero-point correction 0.130000 Eh
Thermal correction to Energy 0.139835 Eh
Thermal correction to Enthalpy 0.140779 Eh
Thermal correction to Gibbs Free Energy 0.089283 Eh
Sum of electronic and zero-point Energies -573.349269 Eh
Sum of electronic and thermal Energies -573.339434 Eh
Sum of electronic and thermal Enthalpies -573.338490 Eh
Sum of electronic and thermal Free Energies -573.389986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2999 -20.7195 -19.4815 34.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8115 -138.1989 -125.0472 77.7165 68.7826 -84.3911

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