GENERAL INFO

Title: Pymetrozine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351854
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H11N5O
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: -736.837548206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -0.6829 -0.0231 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6922 -96.0764 -95.1761 16.5834 -2.6908 -0.9196

JOB |

Energies

Energy Value Units
SCF Done: -736.837548206 Eh
Zero-point correction 0.210130 Eh
Thermal correction to Energy 0.224055 Eh
Thermal correction to Enthalpy 0.224999 Eh
Thermal correction to Gibbs Free Energy 0.167588 Eh
Sum of electronic and zero-point Energies -736.627418 Eh
Sum of electronic and thermal Energies -736.613493 Eh
Sum of electronic and thermal Enthalpies -736.612549 Eh
Sum of electronic and thermal Free Energies -736.669960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -0.6828 -0.0231 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6922 -96.0764 -95.1761 16.5834 -2.6908 -0.9196

JOB |

Energies

Energy Value Units
SCF Done: -736.837548206 Eh

Energy Value Units
HF -736.8375482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -0.6829 -0.0231 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6922 -96.0764 -95.1761 16.5834 -2.6908 -0.9196

JOB |

Energies

Energy Value Units
SCF Done: -736.837548206 Eh

Energy Value Units
HF -736.8375482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 -0.6829 -0.0231 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6922 -96.0764 -95.1761 16.5834 -2.6908 -0.9196

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -736.889312303 Eh

Energy Value Units
HF -736.8893123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3108 -0.7198 -0.0127 1.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4971 -95.7538 -94.7988 16.1038 -2.6217 -0.8522

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