GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32509
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NS
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: 0 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: -613.269079954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1682 0.7322 -0.9359 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4526 -46.6954 -50.4264 -4.0022 4.1374 -2.3522

JOB |

Energies

Energy Value Units
SCF Done: -613.269079954 Eh
Zero-point correction 0.167645 Eh
Thermal correction to Energy 0.178544 Eh
Thermal correction to Enthalpy 0.179488 Eh
Thermal correction to Gibbs Free Energy 0.128363 Eh
Sum of electronic and zero-point Energies -613.101435 Eh
Sum of electronic and thermal Energies -613.090536 Eh
Sum of electronic and thermal Enthalpies -613.089592 Eh
Sum of electronic and thermal Free Energies -613.140717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1682 0.7322 -0.9359 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4526 -46.6954 -50.4264 -4.0022 4.1374 -2.3522

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