GENERAL INFO

Title: pyriminobac-methyl_Z_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430973
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: -1275.19164252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 0.4726 -0.1336 0.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164252 Eh
Zero-point correction 0.349416 Eh
Thermal correction to Energy 0.375452 Eh
Thermal correction to Enthalpy 0.376396 Eh
Thermal correction to Gibbs Free Energy 0.291428 Eh
Sum of electronic and zero-point Energies -1274.842227 Eh
Sum of electronic and thermal Energies -1274.816191 Eh
Sum of electronic and thermal Enthalpies -1274.815246 Eh
Sum of electronic and thermal Free Energies -1274.900215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 0.4726 -0.1336 0.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164252 Eh

Energy Value Units
HF -1275.1916425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 0.4726 -0.1336 0.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164252 Eh

Energy Value Units
HF -1275.1916425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3553 0.4726 -0.1336 0.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0023 -136.7559 -149.6023 3.6031 6.8584 6.8776

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28541148 Eh

Energy Value Units
HF -1275.2854115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2550 0.4746 -0.0935 0.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3102 -137.0665 -148.9629 3.7750 6.5641 6.4040

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