GENERAL INFO

Title: prod_B
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2743
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C8H10N2O2S
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: -968.588661575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4566 8.1026 0.0908 10.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2186 -93.6947 -83.5637 -1.8052 -2.0419 4.1966

JOB |

Energies

Energy Value Units
SCF Done: -968.588661575 Eh
Zero-point correction 0.176686 Eh
Thermal correction to Energy 0.189436 Eh
Thermal correction to Enthalpy 0.190380 Eh
Thermal correction to Gibbs Free Energy 0.136642 Eh
Sum of electronic and zero-point Energies -968.411976 Eh
Sum of electronic and thermal Energies -968.399226 Eh
Sum of electronic and thermal Enthalpies -968.398281 Eh
Sum of electronic and thermal Free Energies -968.452020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4566 8.1026 0.0908 10.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2186 -93.6947 -83.5637 -1.8052 -2.0419 4.1966

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