GENERAL INFO

Title: /Water/TS_water ch3sch3-nh2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32420
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8NS
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

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: -534.069134725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -1.4442 0.7907 1.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1295 -39.0440 -40.7047 -10.1028 -8.3933 -0.5483

JOB |

Energies

Energy Value Units
SCF Done: -534.069134725 Eh
Zero-point correction 0.096507 Eh
Thermal correction to Energy 0.104384 Eh
Thermal correction to Enthalpy 0.105328 Eh
Thermal correction to Gibbs Free Energy 0.064471 Eh
Sum of electronic and zero-point Energies -533.972627 Eh
Sum of electronic and thermal Energies -533.964751 Eh
Sum of electronic and thermal Enthalpies -533.963807 Eh
Sum of electronic and thermal Free Energies -534.004664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -1.4442 0.7907 1.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1295 -39.0440 -40.7047 -10.1028 -8.3933 -0.5483

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