GENERAL INFO

Title: cymoxanil_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402591
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C7H10N4O3
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: -717.631980206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -3.0876 0.1903 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5394 -94.8597 -81.2559 26.3357 -0.2407 -1.4347

JOB |

Energies

Energy Value Units
SCF Done: -717.631980206 Eh
Zero-point correction 0.182380 Eh
Thermal correction to Energy 0.197592 Eh
Thermal correction to Enthalpy 0.198536 Eh
Thermal correction to Gibbs Free Energy 0.137798 Eh
Sum of electronic and zero-point Energies -717.449600 Eh
Sum of electronic and thermal Energies -717.434388 Eh
Sum of electronic and thermal Enthalpies -717.433444 Eh
Sum of electronic and thermal Free Energies -717.494182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -3.0876 0.1903 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5394 -94.8597 -81.2559 26.3357 -0.2407 -1.4347

JOB |

Energies

Energy Value Units
SCF Done: -717.631980206 Eh

Energy Value Units
HF -717.6319802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -3.0876 0.1903 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5394 -94.8597 -81.2559 26.3357 -0.2407 -1.4347

JOB |

Energies

Energy Value Units
SCF Done: -717.631980206 Eh

Energy Value Units
HF -717.6319802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5784 -3.0876 0.1903 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5394 -94.8597 -81.2559 26.3357 -0.2407 -1.4347

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -717.681738751 Eh

Energy Value Units
HF -717.6817388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5678 -3.0351 0.1780 3.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2949 -94.6608 -80.9209 25.9196 -0.2638 -1.4203

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