GENERAL INFO

Title: Pymetrozine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351850
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

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Energies

Energy Value Units
SCF Done: -736.860460352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -2.1260 -3.9710 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210

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Energies

Energy Value Units
SCF Done: -736.860460352 Eh
Zero-point correction 0.210743 Eh
Thermal correction to Energy 0.224689 Eh
Thermal correction to Enthalpy 0.225633 Eh
Thermal correction to Gibbs Free Energy 0.168316 Eh
Sum of electronic and zero-point Energies -736.649717 Eh
Sum of electronic and thermal Energies -736.635771 Eh
Sum of electronic and thermal Enthalpies -736.634827 Eh
Sum of electronic and thermal Free Energies -736.692144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -2.1260 -3.9710 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210

JOB |

Energies

Energy Value Units
SCF Done: -736.860460352 Eh

Energy Value Units
HF -736.8604604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -2.1260 -3.9710 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210

JOB |

Energies

Energy Value Units
SCF Done: -736.860460352 Eh

Energy Value Units
HF -736.8604604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4065 -2.1260 -3.9710 4.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3497 -96.3512 -93.9803 20.1499 -11.2742 -2.9210

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -736.910880969 Eh

Energy Value Units
HF -736.910881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4279 -2.1579 -3.9000 4.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0117 -96.1528 -93.6172 19.7583 -11.0266 -2.9256

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