GENERAL INFO

Title: /IL System TS1 Imidazolate–CO₂ Transition
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501145
Program: Gaussian 16 ES64L-G16RevA.03
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: C9H17N3O3
Calculation type: Geometry optimization TS
Method(s):
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -743.310373805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9635 -7.3957 -1.3993 21.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5771 -95.0376 -87.3603 21.8708 7.4116 -2.8526

JOB |

Energies

Energy Value Units
SCF Done: -743.310373805 Eh
Zero-point correction 0.269127 Eh
Thermal correction to Energy 0.285837 Eh
Thermal correction to Enthalpy 0.286781 Eh
Thermal correction to Gibbs Free Energy 0.221772 Eh
Sum of electronic and zero-point Energies -743.041247 Eh
Sum of electronic and thermal Energies -743.024537 Eh
Sum of electronic and thermal Enthalpies -743.023592 Eh
Sum of electronic and thermal Free Energies -743.088602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.9636 -7.3957 -1.3994 21.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5770 -95.0375 -87.3602 21.8708 7.4115 -2.8526

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