GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-cn-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33273
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NS
Calculation type: Geometry optimization TS
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: -570.995429532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8897 2.1427 -0.0007 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7596 -44.6585 -44.7222 10.4002 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -570.995429532 Eh
Zero-point correction 0.080174 Eh
Thermal correction to Energy 0.088583 Eh
Thermal correction to Enthalpy 0.089527 Eh
Thermal correction to Gibbs Free Energy 0.045537 Eh
Sum of electronic and zero-point Energies -570.915255 Eh
Sum of electronic and thermal Energies -570.906846 Eh
Sum of electronic and thermal Enthalpies -570.905902 Eh
Sum of electronic and thermal Free Energies -570.949892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8897 2.1427 -0.0007 5.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7596 -44.6585 -44.7222 10.4002 0.0009 0.0000

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