GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-Ts_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33042
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12NO3S
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: -990.999414098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3862 -1.5146 1.0130 10.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9567 -90.5618 -99.3106 -10.0179 7.0309 0.7931

JOB |

Energies

Energy Value Units
SCF Done: -990.999414098 Eh
Zero-point correction 0.195880 Eh
Thermal correction to Energy 0.210109 Eh
Thermal correction to Enthalpy 0.211053 Eh
Thermal correction to Gibbs Free Energy 0.151831 Eh
Sum of electronic and zero-point Energies -990.803534 Eh
Sum of electronic and thermal Energies -990.789305 Eh
Sum of electronic and thermal Enthalpies -990.788361 Eh
Sum of electronic and thermal Free Energies -990.847583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3862 -1.5146 1.0130 10.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9567 -90.5618 -99.3106 -10.0179 7.0309 0.7931

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