GENERAL INFO

Title: Dinotefuran_S_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353131
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: -719.999307542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9812 9.5748 0.8298 10.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7404 -84.7126 -82.2015 -34.7697 -1.8491 -0.4017

JOB |

Energies

Energy Value Units
SCF Done: -719.999307542 Eh
Zero-point correction 0.232127 Eh
Thermal correction to Energy 0.246262 Eh
Thermal correction to Enthalpy 0.247207 Eh
Thermal correction to Gibbs Free Energy 0.188061 Eh
Sum of electronic and zero-point Energies -719.767180 Eh
Sum of electronic and thermal Energies -719.753045 Eh
Sum of electronic and thermal Enthalpies -719.752101 Eh
Sum of electronic and thermal Free Energies -719.811247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9812 9.5748 0.8298 10.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7404 -84.7126 -82.2015 -34.7697 -1.8491 -0.4017

JOB |

Energies

Energy Value Units
SCF Done: -719.999307542 Eh

Energy Value Units
HF -719.9993075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9812 9.5748 0.8298 10.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7404 -84.7126 -82.2015 -34.7697 -1.8491 -0.4017

JOB |

Energies

Energy Value Units
SCF Done: -719.999307542 Eh

Energy Value Units
HF -719.9993075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9812 9.5748 0.8298 10.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7404 -84.7126 -82.2015 -34.7697 -1.8491 -0.4017

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046725320 Eh

Energy Value Units
HF -720.0467253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9644 9.4945 0.8470 10.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6381 -84.2180 -81.9571 -33.8814 -1.6919 -0.3776

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