GENERAL INFO

Title: pyriminobac-methyl_Z_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430971
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: -1275.19276195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.6550 0.4544 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8084 -148.3615 -143.1670 -1.9942 -7.7187 -3.8610

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276195 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 0.293460 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 -1274.899302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.6550 0.4544 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8084 -148.3615 -143.1670 -1.9942 -7.7187 -3.8610

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276195 Eh

Energy Value Units
HF -1275.192762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.6550 0.4544 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8084 -148.3615 -143.1670 -1.9942 -7.7187 -3.8610

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276195 Eh

Energy Value Units
HF -1275.192762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.6550 0.4544 0.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8084 -148.3615 -143.1670 -1.9942 -7.7187 -3.8610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28640804 Eh

Energy Value Units
HF -1275.286408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2161 0.6314 0.4906 0.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7530 -147.7850 -142.9663 -1.5424 -6.9928 -3.4799

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