GENERAL INFO

Title: pyriminobac-methyl_E_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430989
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: -1275.19136121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -1.0664 -1.0664 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0903 -141.3491 -150.3487 -4.7127 -3.0481 -5.4788

JOB |

Energies

Energy Value Units
SCF Done: -1275.19136121 Eh
Zero-point correction 0.349802 Eh
Thermal correction to Energy 0.375573 Eh
Thermal correction to Enthalpy 0.376517 Eh
Thermal correction to Gibbs Free Energy 0.293060 Eh
Sum of electronic and zero-point Energies -1274.841560 Eh
Sum of electronic and thermal Energies -1274.815789 Eh
Sum of electronic and thermal Enthalpies -1274.814844 Eh
Sum of electronic and thermal Free Energies -1274.898301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -1.0664 -1.0664 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0903 -141.3491 -150.3487 -4.7127 -3.0481 -5.4788

JOB |

Energies

Energy Value Units
SCF Done: -1275.19136121 Eh

Energy Value Units
HF -1275.1913612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -1.0664 -1.0664 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0903 -141.3491 -150.3487 -4.7127 -3.0481 -5.4788

JOB |

Energies

Energy Value Units
SCF Done: -1275.19136121 Eh

Energy Value Units
HF -1275.1913612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9122 -1.0664 -1.0664 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0903 -141.3491 -150.3487 -4.7127 -3.0481 -5.4788

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28499579 Eh

Energy Value Units
HF -1275.2849958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 -1.0927 -1.0410 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8853 -140.9291 -150.0964 -4.2561 -2.4029 -5.0923

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