GENERAL INFO

Title: Dinotefuran_S_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353143
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

JOB |

Energies

Energy Value Units
SCF Done: -719.971839556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5613 3.1044 -1.0630 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1343 -80.9233 -81.6719 -14.9454 0.4675 -0.6338

JOB |

Energies

Energy Value Units
SCF Done: -719.971839556 Eh
Zero-point correction 0.232911 Eh
Thermal correction to Energy 0.246769 Eh
Thermal correction to Enthalpy 0.247713 Eh
Thermal correction to Gibbs Free Energy 0.190513 Eh
Sum of electronic and zero-point Energies -719.738929 Eh
Sum of electronic and thermal Energies -719.725071 Eh
Sum of electronic and thermal Enthalpies -719.724127 Eh
Sum of electronic and thermal Free Energies -719.781327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5613 3.1044 -1.0630 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1343 -80.9233 -81.6719 -14.9454 0.4675 -0.6338

JOB |

Energies

Energy Value Units
SCF Done: -719.971839556 Eh

Energy Value Units
HF -719.9718396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5613 3.1044 -1.0630 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1344 -80.9233 -81.6719 -14.9454 0.4675 -0.6338

JOB |

Energies

Energy Value Units
SCF Done: -719.971839556 Eh

Energy Value Units
HF -719.9718396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5613 3.1044 -1.0630 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1344 -80.9233 -81.6719 -14.9454 0.4675 -0.6338

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.021209528 Eh

Energy Value Units
HF -720.0212095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4169 3.0834 -1.0400 7.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0754 -80.5765 -81.4872 -14.3895 0.4117 -0.5405

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