GENERAL INFO

Title: Dinotefuran_R_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353156
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: -719.971689985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3164 2.6118 0.1897 8.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3247 -80.8325 -81.7674 15.0393 -3.1835 2.1237

JOB |

Energies

Energy Value Units
SCF Done: -719.971689985 Eh
Zero-point correction 0.232499 Eh
Thermal correction to Energy 0.246544 Eh
Thermal correction to Enthalpy 0.247488 Eh
Thermal correction to Gibbs Free Energy 0.189379 Eh
Sum of electronic and zero-point Energies -719.739191 Eh
Sum of electronic and thermal Energies -719.725146 Eh
Sum of electronic and thermal Enthalpies -719.724202 Eh
Sum of electronic and thermal Free Energies -719.782311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3164 2.6118 0.1897 8.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3247 -80.8325 -81.7674 15.0393 -3.1835 2.1237

JOB |

Energies

Energy Value Units
SCF Done: -719.971689985 Eh

Energy Value Units
HF -719.97169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3164 2.6118 0.1897 8.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3247 -80.8325 -81.7674 15.0393 -3.1835 2.1237

JOB |

Energies

Energy Value Units
SCF Done: -719.971689985 Eh

Energy Value Units
HF -719.97169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3164 2.6118 0.1897 8.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3247 -80.8325 -81.7674 15.0393 -3.1835 2.1237

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -720.021397166 Eh

Energy Value Units
HF -720.0213972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1358 2.6012 0.1530 8.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1748 -80.4911 -81.6120 14.5002 -2.9631 1.9767

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