GENERAL INFO

Title: mosh3_H2eta1_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: H5MoS3
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1265.63328677 Eh
Zero-point correction 0.036967 Eh
Thermal correction to Energy 0.042993 Eh
Thermal correction to Enthalpy 0.043937 Eh
Thermal correction to Gibbs Free Energy 0.005276 Eh
Sum of electronic and zero-point Energies -1265.596320 Eh
Sum of electronic and thermal Energies -1265.590294 Eh
Sum of electronic and thermal Enthalpies -1265.589350 Eh
Sum of electronic and thermal Free Energies -1265.628011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1167 3.7691 0.0005 7.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3750 -53.5027 -62.6552 -6.7686 0.0019 0.0031

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