GENERAL INFO

Title: pyriminobac-methyl_E_CONF49_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430987
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: -1275.18970317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -0.5458 -0.3703 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1275.18970317 Eh
Zero-point correction 0.349150 Eh
Thermal correction to Energy 0.375336 Eh
Thermal correction to Enthalpy 0.376280 Eh
Thermal correction to Gibbs Free Energy 0.290241 Eh
Sum of electronic and zero-point Energies -1274.840553 Eh
Sum of electronic and thermal Energies -1274.814367 Eh
Sum of electronic and thermal Enthalpies -1274.813423 Eh
Sum of electronic and thermal Free Energies -1274.899462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -0.5458 -0.3703 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1275.18970317 Eh

Energy Value Units
HF -1275.1897032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -0.5458 -0.3703 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201

JOB |

Energies

Energy Value Units
SCF Done: -1275.18970317 Eh

Energy Value Units
HF -1275.1897032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0857 -0.5458 -0.3703 3.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28322208 Eh

Energy Value Units
HF -1275.2832221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0132 -0.5577 -0.3837 3.0883

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9224 -133.4164 -147.4991 -1.5388 5.0123 0.5692

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