GENERAL INFO

Title: metamitron_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403117
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -681.493758497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 2.5874 0.7023 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -95.4189 -86.1713 6.6825 2.3153 -6.7343

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Energies

Energy Value Units
SCF Done: -681.493758497 Eh
Zero-point correction 0.193444 Eh
Thermal correction to Energy 0.206282 Eh
Thermal correction to Enthalpy 0.207226 Eh
Thermal correction to Gibbs Free Energy 0.153515 Eh
Sum of electronic and zero-point Energies -681.300315 Eh
Sum of electronic and thermal Energies -681.287476 Eh
Sum of electronic and thermal Enthalpies -681.286532 Eh
Sum of electronic and thermal Free Energies -681.340243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 2.5874 0.7023 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -95.4189 -86.1713 6.6825 2.3153 -6.7343

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Energies

Energy Value Units
SCF Done: -681.493758497 Eh

Energy Value Units
HF -681.4937585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 2.5874 0.7023 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -95.4189 -86.1713 6.6825 2.3153 -6.7343

JOB |

Energies

Energy Value Units
SCF Done: -681.493758497 Eh

Energy Value Units
HF -681.4937585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9199 2.5874 0.7023 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8637 -95.4189 -86.1713 6.6825 2.3153 -6.7343

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -681.540656692 Eh

Energy Value Units
HF -681.5406567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9647 2.4862 0.6748 3.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7624 -95.0476 -85.9199 6.5688 2.2503 -6.5444

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