GENERAL INFO

Title: Formetanate_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388370
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15N3O2
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

JOB |

Energies

Energy Value Units
SCF Done: -743.171435334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9124 -0.4071 -4.5672 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7411 -85.3700 -101.2099 7.3406 10.3163 2.8222

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Energies

Energy Value Units
SCF Done: -743.171435334 Eh
Zero-point correction 0.252933 Eh
Thermal correction to Energy 0.269895 Eh
Thermal correction to Enthalpy 0.270839 Eh
Thermal correction to Gibbs Free Energy 0.205622 Eh
Sum of electronic and zero-point Energies -742.918502 Eh
Sum of electronic and thermal Energies -742.901540 Eh
Sum of electronic and thermal Enthalpies -742.900596 Eh
Sum of electronic and thermal Free Energies -742.965814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9124 -0.4071 -4.5672 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7411 -85.3700 -101.2099 7.3406 10.3163 2.8222

JOB |

Energies

Energy Value Units
SCF Done: -743.171435334 Eh

Energy Value Units
HF -743.1714353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9124 -0.4071 -4.5672 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7411 -85.3700 -101.2099 7.3406 10.3163 2.8222

JOB |

Energies

Energy Value Units
SCF Done: -743.171435334 Eh

Energy Value Units
HF -743.1714353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9124 -0.4071 -4.5672 6.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7411 -85.3700 -101.2099 7.3406 10.3163 2.8222

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.223396602 Eh

Energy Value Units
HF -743.2233966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9281 -0.4711 -4.6085 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2383 -85.5526 -100.7335 7.1917 10.6839 2.7993

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