GENERAL INFO

Title: /Mechanism_A fig1_int_VI
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2745
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C14H14N2O4S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1747.89762316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7904 15.2569 5.0992 16.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1009 -142.9770 -157.0623 -7.5082 9.3846 4.1771

JOB |

Energies

Energy Value Units
SCF Done: -1747.89762316 Eh
Zero-point correction 0.264455 Eh
Thermal correction to Energy 0.285909 Eh
Thermal correction to Enthalpy 0.286854 Eh
Thermal correction to Gibbs Free Energy 0.213252 Eh
Sum of electronic and zero-point Energies -1747.633168 Eh
Sum of electronic and thermal Energies -1747.611714 Eh
Sum of electronic and thermal Enthalpies -1747.610770 Eh
Sum of electronic and thermal Free Energies -1747.684371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7904 15.2569 5.0992 16.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1009 -142.9770 -157.0623 -7.5082 9.3846 4.1771

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