GENERAL INFO

Title: Dinotefuran_S_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353130
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: -719.999083059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -15.1151 1.9215 15.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1887 -89.1570 -82.1474 13.7691 0.5145 3.5157

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Energies

Energy Value Units
SCF Done: -719.999083059 Eh
Zero-point correction 0.231752 Eh
Thermal correction to Energy 0.246053 Eh
Thermal correction to Enthalpy 0.246997 Eh
Thermal correction to Gibbs Free Energy 0.186845 Eh
Sum of electronic and zero-point Energies -719.767331 Eh
Sum of electronic and thermal Energies -719.753030 Eh
Sum of electronic and thermal Enthalpies -719.752086 Eh
Sum of electronic and thermal Free Energies -719.812238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -15.1151 1.9215 15.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1887 -89.1570 -82.1474 13.7691 0.5145 3.5157

JOB |

Energies

Energy Value Units
SCF Done: -719.999083059 Eh

Energy Value Units
HF -719.9990831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -15.1151 1.9215 15.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1886 -89.1570 -82.1474 13.7691 0.5145 3.5157

JOB |

Energies

Energy Value Units
SCF Done: -719.999083059 Eh

Energy Value Units
HF -719.9990831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -15.1151 1.9215 15.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1886 -89.1570 -82.1474 13.7691 0.5145 3.5157

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.046455832 Eh

Energy Value Units
HF -720.0464558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2228 -14.8404 1.8458 15.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3264 -88.5413 -81.9139 13.7940 0.3255 3.3824

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