GENERAL INFO

Title: Dinotefuran_S_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353139
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: -719.967466104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3141 7.1692 -0.1516 7.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8738 -81.6991 -83.0813 16.2760 6.3959 -0.6343

JOB |

Energies

Energy Value Units
SCF Done: -719.967466104 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 -719.735464 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 -719.780055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3141 7.1692 -0.1516 7.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8737 -81.6991 -83.0813 16.2760 6.3959 -0.6343

JOB |

Energies

Energy Value Units
SCF Done: -719.967466104 Eh

Energy Value Units
HF -719.9674661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3141 7.1692 -0.1516 7.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8738 -81.6991 -83.0813 16.2760 6.3959 -0.6343

JOB |

Energies

Energy Value Units
SCF Done: -719.967466104 Eh

Energy Value Units
HF -719.9674661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3141 7.1692 -0.1516 7.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8738 -81.6991 -83.0813 16.2760 6.3959 -0.6343

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.017534356 Eh

Energy Value Units
HF -720.0175344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3256 6.9713 -0.0969 7.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4031 -81.5058 -82.8294 15.8205 5.8778 -0.5757

Report data Creative Commons License
This HTML file Creative Commons License