GENERAL INFO

Title: Dinotefuran_S_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353132
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: -719.999225968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7177 13.1733 1.7961 13.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -85.1904 -81.2862 17.2742 0.8785 -3.0239

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Energies

Energy Value Units
SCF Done: -719.999225968 Eh
Zero-point correction 0.231747 Eh
Thermal correction to Energy 0.246084 Eh
Thermal correction to Enthalpy 0.247028 Eh
Thermal correction to Gibbs Free Energy 0.187650 Eh
Sum of electronic and zero-point Energies -719.767479 Eh
Sum of electronic and thermal Energies -719.753142 Eh
Sum of electronic and thermal Enthalpies -719.752198 Eh
Sum of electronic and thermal Free Energies -719.811576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7177 13.1733 1.7961 13.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -85.1904 -81.2862 17.2743 0.8785 -3.0239

JOB |

Energies

Energy Value Units
SCF Done: -719.999225968 Eh

Energy Value Units
HF -719.999226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7177 13.1733 1.7961 13.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -85.1904 -81.2862 17.2743 0.8785 -3.0239

JOB |

Energies

Energy Value Units
SCF Done: -719.999225968 Eh

Energy Value Units
HF -719.999226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7177 13.1733 1.7961 13.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0548 -85.1904 -81.2862 17.2743 0.8785 -3.0239

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046656236 Eh

Energy Value Units
HF -720.0466562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7346 12.9254 1.7901 13.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6638 -84.6982 -81.0672 17.2100 0.7426 -2.8837

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