GENERAL INFO

Title: Formetanate_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388372
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: -743.171675330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -4.8744 -1.9351 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0485 -82.9239 -100.3450 6.2180 -11.8396 5.5186

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Energies

Energy Value Units
SCF Done: -743.171675330 Eh
Zero-point correction 0.253217 Eh
Thermal correction to Energy 0.270067 Eh
Thermal correction to Enthalpy 0.271011 Eh
Thermal correction to Gibbs Free Energy 0.206318 Eh
Sum of electronic and zero-point Energies -742.918458 Eh
Sum of electronic and thermal Energies -742.901608 Eh
Sum of electronic and thermal Enthalpies -742.900664 Eh
Sum of electronic and thermal Free Energies -742.965358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -4.8744 -1.9351 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0485 -82.9239 -100.3450 6.2180 -11.8396 5.5186

JOB |

Energies

Energy Value Units
SCF Done: -743.171675330 Eh

Energy Value Units
HF -743.1716753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -4.8744 -1.9351 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0485 -82.9239 -100.3450 6.2180 -11.8396 5.5186

JOB |

Energies

Energy Value Units
SCF Done: -743.171675330 Eh

Energy Value Units
HF -743.1716753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0952 -4.8744 -1.9351 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0485 -82.9239 -100.3450 6.2180 -11.8396 5.5186

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -743.223630985 Eh

Energy Value Units
HF -743.223631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1258 -4.8372 -2.0441 5.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1589 -83.1945 -99.9244 6.3247 -11.9442 5.4646

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