GENERAL INFO

Title: pyriminobac-methyl_Z_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430974
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: -1275.19164242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -0.4714 -0.1348 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9931 -136.7545 -149.6041 -3.6075 6.8588 -6.8755

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164242 Eh
Zero-point correction 0.349417 Eh
Thermal correction to Energy 0.375452 Eh
Thermal correction to Enthalpy 0.376396 Eh
Thermal correction to Gibbs Free Energy 0.291438 Eh
Sum of electronic and zero-point Energies -1274.842225 Eh
Sum of electronic and thermal Energies -1274.816191 Eh
Sum of electronic and thermal Enthalpies -1274.815247 Eh
Sum of electronic and thermal Free Energies -1274.900205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -0.4714 -0.1348 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9931 -136.7545 -149.6041 -3.6075 6.8588 -6.8755

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164242 Eh

Energy Value Units
HF -1275.1916424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -0.4714 -0.1348 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9931 -136.7545 -149.6041 -3.6075 6.8588 -6.8755

JOB |

Energies

Energy Value Units
SCF Done: -1275.19164242 Eh

Energy Value Units
HF -1275.1916424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3570 -0.4714 -0.1348 0.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9931 -136.7545 -149.6041 -3.6075 6.8588 -6.8755

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.28541110 Eh

Energy Value Units
HF -1275.2854111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 -0.4736 -0.0947 0.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3007 -137.0651 -148.9647 -3.7790 6.5642 -6.4021

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