GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-nch33_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32490
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H15NS
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: -652.593938495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8478 1.4053 -1.1177 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3024 -51.6169 -57.1788 -6.5775 4.7102 -1.6895

JOB |

Energies

Energy Value Units
SCF Done: -652.593938495 Eh
Zero-point correction 0.197458 Eh
Thermal correction to Energy 0.209710 Eh
Thermal correction to Enthalpy 0.210654 Eh
Thermal correction to Gibbs Free Energy 0.155827 Eh
Sum of electronic and zero-point Energies -652.396481 Eh
Sum of electronic and thermal Energies -652.384229 Eh
Sum of electronic and thermal Enthalpies -652.383285 Eh
Sum of electronic and thermal Free Energies -652.438112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8478 1.4053 -1.1177 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3023 -51.6169 -57.1788 -6.5775 4.7102 -1.6895

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