GENERAL INFO

Title: Pymetrozine_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351853
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: -736.838186608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 4.4678 0.4881 5.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7956 -90.7546 -95.2873 -2.9944 -0.3060 0.9717

JOB |

Energies

Energy Value Units
SCF Done: -736.838186608 Eh
Zero-point correction 0.210180 Eh
Thermal correction to Energy 0.224071 Eh
Thermal correction to Enthalpy 0.225015 Eh
Thermal correction to Gibbs Free Energy 0.167780 Eh
Sum of electronic and zero-point Energies -736.628007 Eh
Sum of electronic and thermal Energies -736.614116 Eh
Sum of electronic and thermal Enthalpies -736.613172 Eh
Sum of electronic and thermal Free Energies -736.670406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 4.4678 0.4881 5.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7956 -90.7546 -95.2873 -2.9944 -0.3060 0.9717

JOB |

Energies

Energy Value Units
SCF Done: -736.838186608 Eh

Energy Value Units
HF -736.8381866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 4.4678 0.4881 5.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7956 -90.7545 -95.2873 -2.9944 -0.3060 0.9717

JOB |

Energies

Energy Value Units
SCF Done: -736.838186608 Eh

Energy Value Units
HF -736.8381866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 4.4678 0.4881 5.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7956 -90.7545 -95.2873 -2.9944 -0.3060 0.9717

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -736.889977360 Eh

Energy Value Units
HF -736.8899774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3035 4.3632 0.4787 4.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1501 -90.6255 -94.9033 -2.7679 -0.2664 0.9012

Report data Creative Commons License
This HTML file Creative Commons License