GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-sch2ch3_6311+Gd-
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32505
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: -916.325116108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4380 -4.5617 0.3209 10.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4135 -57.2045 -57.6526 6.6124 -0.9015 0.2293

JOB |

Energies

Energy Value Units
SCF Done: -916.325116108 Eh
Zero-point correction 0.111519 Eh
Thermal correction to Energy 0.120665 Eh
Thermal correction to Enthalpy 0.121610 Eh
Thermal correction to Gibbs Free Energy 0.072573 Eh
Sum of electronic and zero-point Energies -916.213598 Eh
Sum of electronic and thermal Energies -916.204451 Eh
Sum of electronic and thermal Enthalpies -916.203507 Eh
Sum of electronic and thermal Free Energies -916.252544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4380 -4.5617 0.3209 10.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4135 -57.2045 -57.6526 6.6124 -0.9015 0.2293

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