GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32944
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4IS
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -450.312505300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9027 0.9765 0.0000 5.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7672 -45.3011 -49.3509 5.1202 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -450.312505300 Eh
Zero-point correction 0.045944 Eh
Thermal correction to Energy 0.052229 Eh
Thermal correction to Enthalpy 0.053173 Eh
Thermal correction to Gibbs Free Energy 0.010749 Eh
Sum of electronic and zero-point Energies -450.266561 Eh
Sum of electronic and thermal Energies -450.260276 Eh
Sum of electronic and thermal Enthalpies -450.259332 Eh
Sum of electronic and thermal Free Energies -450.301757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9027 0.9765 0.0000 5.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7672 -45.3011 -49.3509 5.1202 0.0002 0.0000

Report data Creative Commons License
This HTML file Creative Commons License