GENERAL INFO

Title: pyriminobac-methyl-Z_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248340
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N3O6
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: -1275.19276196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.6551 0.4544 0.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8095 -148.3626 -143.1647 1.9939 7.7185 -3.8591

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276196 Eh
Zero-point correction 0.349964 Eh
Thermal correction to Energy 0.375652 Eh
Thermal correction to Enthalpy 0.376596 Eh
Thermal correction to Gibbs Free Energy 0.293458 Eh
Sum of electronic and zero-point Energies -1274.842798 Eh
Sum of electronic and thermal Energies -1274.817110 Eh
Sum of electronic and thermal Enthalpies -1274.816166 Eh
Sum of electronic and thermal Free Energies -1274.899304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.6551 0.4544 0.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8095 -148.3626 -143.1647 1.9939 7.7185 -3.8591

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276196 Eh

Energy Value Units
HF -1275.192762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.6551 0.4544 0.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8095 -148.3626 -143.1647 1.9939 7.7185 -3.8591

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276196 Eh

Energy Value Units
HF -1275.192762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.6551 0.4544 0.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8095 -148.3626 -143.1647 1.9939 7.7185 -3.8591

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28640869 Eh

Energy Value Units
HF -1275.2864087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 0.6315 0.4906 0.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7540 -147.7859 -142.9641 1.5419 6.9926 -3.4781

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