GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och2ch3 ch3och2ch3-sch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33052
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11OS
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: -632.663072671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5271 -1.7211 0.0229 11.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4265 -55.5572 -54.5638 4.8822 0.0009 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -632.663072671 Eh
Zero-point correction 0.144951 Eh
Thermal correction to Energy 0.154837 Eh
Thermal correction to Enthalpy 0.155781 Eh
Thermal correction to Gibbs Free Energy 0.106583 Eh
Sum of electronic and zero-point Energies -632.518122 Eh
Sum of electronic and thermal Energies -632.508236 Eh
Sum of electronic and thermal Enthalpies -632.507292 Eh
Sum of electronic and thermal Free Energies -632.556489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5271 -1.7211 0.0229 11.6549

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4265 -55.5572 -54.5638 4.8822 0.0009 0.0087

Report data Creative Commons License
This HTML file Creative Commons License