GENERAL INFO

Title: Dinotefuran_S_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353129
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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: -719.999225977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7181 13.1703 1.7892 13.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0688 -85.1888 -81.2947 17.2899 0.8905 -3.0172

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Energies

Energy Value Units
SCF Done: -719.999225977 Eh
Zero-point correction 0.231749 Eh
Thermal correction to Energy 0.246085 Eh
Thermal correction to Enthalpy 0.247029 Eh
Thermal correction to Gibbs Free Energy 0.187666 Eh
Sum of electronic and zero-point Energies -719.767477 Eh
Sum of electronic and thermal Energies -719.753141 Eh
Sum of electronic and thermal Enthalpies -719.752197 Eh
Sum of electronic and thermal Free Energies -719.811560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7181 13.1703 1.7892 13.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0688 -85.1889 -81.2947 17.2899 0.8905 -3.0172

JOB |

Energies

Energy Value Units
SCF Done: -719.999225977 Eh

Energy Value Units
HF -719.999226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7181 13.1703 1.7892 13.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0688 -85.1889 -81.2947 17.2899 0.8905 -3.0172

JOB |

Energies

Energy Value Units
SCF Done: -719.999225977 Eh

Energy Value Units
HF -719.999226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7181 13.1703 1.7892 13.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0688 -85.1889 -81.2947 17.2899 0.8905 -3.0172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046656405 Eh

Energy Value Units
HF -720.0466564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7349 12.9226 1.7835 13.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6771 -84.6967 -81.0754 17.2252 0.7540 -2.8768

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