GENERAL INFO

Title: Formetanate_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388374
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: -743.171445632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 0.0804 -4.5430 5.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9318 -85.6940 -100.8321 4.4194 9.5435 4.1899

JOB |

Energies

Energy Value Units
SCF Done: -743.171445632 Eh
Zero-point correction 0.253024 Eh
Thermal correction to Energy 0.269980 Eh
Thermal correction to Enthalpy 0.270924 Eh
Thermal correction to Gibbs Free Energy 0.205259 Eh
Sum of electronic and zero-point Energies -742.918421 Eh
Sum of electronic and thermal Energies -742.901466 Eh
Sum of electronic and thermal Enthalpies -742.900521 Eh
Sum of electronic and thermal Free Energies -742.966186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 0.0804 -4.5430 5.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9318 -85.6940 -100.8321 4.4194 9.5435 4.1899

JOB |

Energies

Energy Value Units
SCF Done: -743.171445632 Eh

Energy Value Units
HF -743.1714456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 0.0804 -4.5430 5.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9318 -85.6940 -100.8321 4.4194 9.5435 4.1899

JOB |

Energies

Energy Value Units
SCF Done: -743.171445632 Eh

Energy Value Units
HF -743.1714456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 0.0804 -4.5430 5.8039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9318 -85.6940 -100.8321 4.4194 9.5435 4.1899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.223401473 Eh

Energy Value Units
HF -743.2234015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6169 0.0362 -4.5860 5.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3785 -85.8913 -100.3694 4.2073 9.9156 4.1091

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