GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32561
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12NO3S
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: -991.021203897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4180 -18.8194 -16.9281 31.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2454 -159.2537 -133.8526 71.4745 69.6491 -49.5616

JOB |

Energies

Energy Value Units
SCF Done: -991.021203897 Eh
Zero-point correction 0.194783 Eh
Thermal correction to Energy 0.210635 Eh
Thermal correction to Enthalpy 0.211579 Eh
Thermal correction to Gibbs Free Energy 0.145130 Eh
Sum of electronic and zero-point Energies -990.826421 Eh
Sum of electronic and thermal Energies -990.810569 Eh
Sum of electronic and thermal Enthalpies -990.809624 Eh
Sum of electronic and thermal Free Energies -990.876074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4180 -18.8194 -16.9281 31.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2454 -159.2537 -133.8526 71.4745 69.6491 -49.5616

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