GENERAL INFO

Title: metamitron_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403116
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10N4O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -681.493967198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 2.5856 0.9063 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1897 -96.4960 -85.6356 6.7322 3.3252 -7.3930

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Energies

Energy Value Units
SCF Done: -681.493967198 Eh
Zero-point correction 0.193349 Eh
Thermal correction to Energy 0.206246 Eh
Thermal correction to Enthalpy 0.207190 Eh
Thermal correction to Gibbs Free Energy 0.153042 Eh
Sum of electronic and zero-point Energies -681.300618 Eh
Sum of electronic and thermal Energies -681.287721 Eh
Sum of electronic and thermal Enthalpies -681.286777 Eh
Sum of electronic and thermal Free Energies -681.340926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 2.5856 0.9063 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1897 -96.4960 -85.6356 6.7322 3.3252 -7.3930

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Energies

Energy Value Units
SCF Done: -681.493967198 Eh

Energy Value Units
HF -681.4939672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 2.5856 0.9063 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1897 -96.4960 -85.6356 6.7322 3.3252 -7.3930

JOB |

Energies

Energy Value Units
SCF Done: -681.493967198 Eh

Energy Value Units
HF -681.4939672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 2.5856 0.9063 4.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1897 -96.4960 -85.6356 6.7322 3.3252 -7.3930

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -681.540627112 Eh

Energy Value Units
HF -681.5406271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2199 2.4840 0.8650 4.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0486 -96.1108 -85.3935 6.6353 3.2234 -7.2234

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