GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nhcho ch3nhcho-Ts_6311+Gd_ch2cl2_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33110
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H12NO4S
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

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: -1104.40048344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7150 15.8150 -10.2408 19.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4025 -180.5922 -135.3346 7.3607 9.2741 53.9791

JOB |

Energies

Energy Value Units
SCF Done: -1104.40048344 Eh
Zero-point correction 0.205808 Eh
Thermal correction to Energy 0.222398 Eh
Thermal correction to Enthalpy 0.223343 Eh
Thermal correction to Gibbs Free Energy 0.157684 Eh
Sum of electronic and zero-point Energies -1104.194675 Eh
Sum of electronic and thermal Energies -1104.178085 Eh
Sum of electronic and thermal Enthalpies -1104.177141 Eh
Sum of electronic and thermal Free Energies -1104.242799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7150 15.8150 -10.2408 19.6888

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4025 -180.5922 -135.3346 7.3607 9.2741 53.9791

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