GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32563
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NS
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: -494.846172759

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3790 -21.2502 -19.7354 34.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7410 -129.2123 -112.2717 79.8879 71.0751 -87.4330

JOB |

Energies

Energy Value Units
SCF Done: -494.846172759
Zero-point correction 0.070946 Eh
Thermal correction to Energy 0.078317 Eh
Thermal correction to Enthalpy 0.079261 Eh
Thermal correction to Gibbs Free Energy 0.037876 Eh
Sum of electronic and zero-point Energies -494.775227 Eh
Sum of electronic and thermal Energies -494.767856 Eh
Sum of electronic and thermal Enthalpies -494.766911 Eh
Sum of electronic and thermal Free Energies -494.808297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.3790 -21.2502 -19.7354 34.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7410 -129.2123 -112.2717 79.8879 71.0751 -87.4330

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