GENERAL INFO

Title: Dinotefuran_S_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353133
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: -719.998977101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 12.9730 1.6050 13.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0812 -83.3169 -82.7159 17.3015 -0.3067 -1.4296

JOB |

Energies

Energy Value Units
SCF Done: -719.998977101 Eh
Zero-point correction 0.232078 Eh
Thermal correction to Energy 0.246235 Eh
Thermal correction to Enthalpy 0.247179 Eh
Thermal correction to Gibbs Free Energy 0.187934 Eh
Sum of electronic and zero-point Energies -719.766899 Eh
Sum of electronic and thermal Energies -719.752742 Eh
Sum of electronic and thermal Enthalpies -719.751798 Eh
Sum of electronic and thermal Free Energies -719.811043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 12.9730 1.6050 13.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0812 -83.3169 -82.7159 17.3015 -0.3067 -1.4296

JOB |

Energies

Energy Value Units
SCF Done: -719.998977101 Eh

Energy Value Units
HF -719.9989771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 12.9730 1.6050 13.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0812 -83.3169 -82.7159 17.3015 -0.3067 -1.4296

JOB |

Energies

Energy Value Units
SCF Done: -719.998977101 Eh

Energy Value Units
HF -719.9989771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3059 12.9730 1.6050 13.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0812 -83.3169 -82.7159 17.3015 -0.3067 -1.4296

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046405061 Eh

Energy Value Units
HF -720.0464051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3177 12.7330 1.5792 13.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6692 -82.8893 -82.4403 17.2402 -0.3364 -1.3536

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