GENERAL INFO

Title: prod_A
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2742
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: -968.616530566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3433 -8.6144 1.1609 8.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6026 -94.7319 -85.0135 8.5276 -5.4824 -3.3017

JOB |

Energies

Energy Value Units
SCF Done: -968.616530566 Eh
Zero-point correction 0.176792 Eh
Thermal correction to Energy 0.189813 Eh
Thermal correction to Enthalpy 0.190757 Eh
Thermal correction to Gibbs Free Energy 0.134707 Eh
Sum of electronic and zero-point Energies -968.439739 Eh
Sum of electronic and thermal Energies -968.426718 Eh
Sum of electronic and thermal Enthalpies -968.425774 Eh
Sum of electronic and thermal Free Energies -968.481823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3433 -8.6144 1.1609 8.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6026 -94.7319 -85.0135 8.5276 -5.4824 -3.3017

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