GENERAL INFO

Title: Formetanate_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388371
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: -743.171520257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 -1.1157 -0.3844 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5888 -86.2659 -100.1434 1.5038 17.7849 5.5345

JOB |

Energies

Energy Value Units
SCF Done: -743.171520257 Eh
Zero-point correction 0.253223 Eh
Thermal correction to Energy 0.270059 Eh
Thermal correction to Enthalpy 0.271004 Eh
Thermal correction to Gibbs Free Energy 0.205867 Eh
Sum of electronic and zero-point Energies -742.918298 Eh
Sum of electronic and thermal Energies -742.901461 Eh
Sum of electronic and thermal Enthalpies -742.900517 Eh
Sum of electronic and thermal Free Energies -742.965653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 -1.1157 -0.3844 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5888 -86.2659 -100.1434 1.5038 17.7849 5.5345

JOB |

Energies

Energy Value Units
SCF Done: -743.171520257 Eh

Energy Value Units
HF -743.1715203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 -1.1157 -0.3844 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5888 -86.2659 -100.1434 1.5038 17.7849 5.5345

JOB |

Energies

Energy Value Units
SCF Done: -743.171520257 Eh

Energy Value Units
HF -743.1715203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5719 -1.1157 -0.3844 2.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5888 -86.2659 -100.1434 1.5038 17.7849 5.5345

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -743.223483275 Eh

Energy Value Units
HF -743.2234833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5816 -1.1242 -0.5217 2.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7934 -86.4499 -99.7806 1.3751 17.8545 5.4056

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