GENERAL INFO

Title: pyriminobac-methyl_E_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430985
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
-0.0770 0.6551 0.4543 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8054 -148.3620 -143.1653 -1.9962 -7.7191 -3.8624

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276196 Eh
Zero-point correction 0.349963 Eh
Thermal correction to Energy 0.375651 Eh
Thermal correction to Enthalpy 0.376595 Eh
Thermal correction to Gibbs Free Energy 0.293458 Eh
Sum of electronic and zero-point Energies -1274.842799 Eh
Sum of electronic and thermal Energies -1274.817111 Eh
Sum of electronic and thermal Enthalpies -1274.816167 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
-0.0770 0.6551 0.4543 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8054 -148.3620 -143.1653 -1.9962 -7.7191 -3.8624

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
-0.0770 0.6551 0.4543 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8054 -148.3620 -143.1653 -1.9962 -7.7191 -3.8624

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
-0.0770 0.6551 0.4543 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8054 -148.3620 -143.1653 -1.9962 -7.7191 -3.8624

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28640743 Eh

Energy Value Units
HF -1275.2864074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2155 0.6315 0.4905 0.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7499 -147.7854 -142.9646 -1.5441 -6.9931 -3.4811

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