GENERAL INFO

Title: Pymetrozine_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351849
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -736.861121031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 6.5106 -0.0181 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8949 -92.2325 -93.9574 -1.1765 -8.3553 4.8241

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Energies

Energy Value Units
SCF Done: -736.861121031 Eh
Zero-point correction 0.210793 Eh
Thermal correction to Energy 0.224738 Eh
Thermal correction to Enthalpy 0.225682 Eh
Thermal correction to Gibbs Free Energy 0.168077 Eh
Sum of electronic and zero-point Energies -736.650328 Eh
Sum of electronic and thermal Energies -736.636383 Eh
Sum of electronic and thermal Enthalpies -736.635439 Eh
Sum of electronic and thermal Free Energies -736.693044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 6.5106 -0.0181 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8949 -92.2325 -93.9574 -1.1765 -8.3553 4.8241

JOB |

Energies

Energy Value Units
SCF Done: -736.861121031 Eh

Energy Value Units
HF -736.861121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 6.5106 -0.0181 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8949 -92.2325 -93.9574 -1.1765 -8.3553 4.8241

JOB |

Energies

Energy Value Units
SCF Done: -736.861121031 Eh

Energy Value Units
HF -736.861121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4410 6.5106 -0.0181 6.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8949 -92.2325 -93.9574 -1.1765 -8.3553 4.8241

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -736.911570598 Eh

Energy Value Units
HF -736.9115706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4318 6.4401 -0.0382 6.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2648 -92.1306 -93.5990 -1.0591 -8.1357 4.7787

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