GENERAL INFO

Title: Dinotefuran_S_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353140
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: -719.967391646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 -9.1218 1.3826 9.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9977 -86.7073 -83.3437 9.7827 1.6383 2.6313

JOB |

Energies

Energy Value Units
SCF Done: -719.967391646 Eh
Zero-point correction 0.232121 Eh
Thermal correction to Energy 0.246322 Eh
Thermal correction to Enthalpy 0.247266 Eh
Thermal correction to Gibbs Free Energy 0.189063 Eh
Sum of electronic and zero-point Energies -719.735271 Eh
Sum of electronic and thermal Energies -719.721070 Eh
Sum of electronic and thermal Enthalpies -719.720126 Eh
Sum of electronic and thermal Free Energies -719.778329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 -9.1218 1.3826 9.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9977 -86.7073 -83.3437 9.7827 1.6382 2.6313

JOB |

Energies

Energy Value Units
SCF Done: -719.967391646 Eh

Energy Value Units
HF -719.9673916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 -9.1218 1.3826 9.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9977 -86.7073 -83.3437 9.7827 1.6383 2.6313

JOB |

Energies

Energy Value Units
SCF Done: -719.967391646 Eh

Energy Value Units
HF -719.9673916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1811 -9.1218 1.3826 9.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9977 -86.7073 -83.3437 9.7827 1.6383 2.6313

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.017442578 Eh

Energy Value Units
HF -720.0174426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1209 -8.8239 1.2998 8.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1601 -86.2399 -83.0984 9.6654 1.4080 2.4814

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