GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-sch3ch2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32507
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.325127551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6202 -4.4309 -0.1476 10.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7881 -57.1690 -57.5404 6.0648 -1.1345 0.8650

JOB |

Energies

Energy Value Units
SCF Done: -916.325127551 Eh
Zero-point correction 0.111695 Eh
Thermal correction to Energy 0.121637 Eh
Thermal correction to Enthalpy 0.122581 Eh
Thermal correction to Gibbs Free Energy 0.071635 Eh
Sum of electronic and zero-point Energies -916.213432 Eh
Sum of electronic and thermal Energies -916.203490 Eh
Sum of electronic and thermal Enthalpies -916.202546 Eh
Sum of electronic and thermal Free Energies -916.253492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6202 -4.4309 -0.1476 10.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7881 -57.1690 -57.5404 6.0648 -1.1345 0.8650

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