GENERAL INFO

Title: Dinotefuran_S_CONF16_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353142
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: -719.967466101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 7.1681 -0.1526 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8782 -81.6944 -83.0845 16.2677 6.3965 -0.6346

JOB |

Energies

Energy Value Units
SCF Done: -719.967466101 Eh
Zero-point correction 0.232003 Eh
Thermal correction to Energy 0.246388 Eh
Thermal correction to Enthalpy 0.247332 Eh
Thermal correction to Gibbs Free Energy 0.187411 Eh
Sum of electronic and zero-point Energies -719.735463 Eh
Sum of electronic and thermal Energies -719.721078 Eh
Sum of electronic and thermal Enthalpies -719.720134 Eh
Sum of electronic and thermal Free Energies -719.780056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 7.1681 -0.1526 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8782 -81.6944 -83.0845 16.2677 6.3965 -0.6346

JOB |

Energies

Energy Value Units
SCF Done: -719.967466101 Eh

Energy Value Units
HF -719.9674661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 7.1681 -0.1526 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8782 -81.6944 -83.0845 16.2677 6.3965 -0.6346

JOB |

Energies

Energy Value Units
SCF Done: -719.967466101 Eh

Energy Value Units
HF -719.9674661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3156 7.1681 -0.1526 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8782 -81.6944 -83.0845 16.2677 6.3965 -0.6346

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.017534423 Eh

Energy Value Units
HF -720.0175344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3270 6.9703 -0.0978 7.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4074 -81.5013 -82.8325 15.8126 5.8784 -0.5761

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