GENERAL INFO

Title: pyriminobac-methyl-Z_CONF66_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248339
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: -1275.19276193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 0.6538 0.4553 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8036 -148.3630 -143.1660 1.9951 7.7196 -3.8638

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276193 Eh
Zero-point correction 0.349963 Eh
Thermal correction to Energy 0.375650 Eh
Thermal correction to Enthalpy 0.376594 Eh
Thermal correction to Gibbs Free Energy 0.293461 Eh
Sum of electronic and zero-point Energies -1274.842799 Eh
Sum of electronic and thermal Energies -1274.817112 Eh
Sum of electronic and thermal Enthalpies -1274.816168 Eh
Sum of electronic and thermal Free Energies -1274.899301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 0.6538 0.4553 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8036 -148.3630 -143.1660 1.9951 7.7196 -3.8638

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276193 Eh

Energy Value Units
HF -1275.1927619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 0.6538 0.4553 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8036 -148.3630 -143.1660 1.9951 7.7196 -3.8638

JOB |

Energies

Energy Value Units
SCF Done: -1275.19276193 Eh

Energy Value Units
HF -1275.1927619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 0.6538 0.4553 0.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8036 -148.3630 -143.1660 1.9951 7.7196 -3.8638

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28640810 Eh

Energy Value Units
HF -1275.2864081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2164 0.6303 0.4915 0.8280

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7484 -147.7866 -142.9649 1.5432 6.9937 -3.4825

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