GENERAL INFO

Title: pyriminobac-methyl_Z_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430961
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1275.20942682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 0.1310 5.0247 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1532 -127.7059 -148.0731 -2.0688 -9.7539 3.0139

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Energies

Energy Value Units
SCF Done: -1275.20942682 Eh
Zero-point correction 0.348718 Eh
Thermal correction to Energy 0.374623 Eh
Thermal correction to Enthalpy 0.375568 Eh
Thermal correction to Gibbs Free Energy 0.291602 Eh
Sum of electronic and zero-point Energies -1274.860709 Eh
Sum of electronic and thermal Energies -1274.834803 Eh
Sum of electronic and thermal Enthalpies -1274.833859 Eh
Sum of electronic and thermal Free Energies -1274.917825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 0.1310 5.0247 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1532 -127.7059 -148.0731 -2.0688 -9.7539 3.0139

JOB |

Energies

Energy Value Units
SCF Done: -1275.20942682 Eh

Energy Value Units
HF -1275.2094268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 0.1310 5.0247 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1532 -127.7059 -148.0731 -2.0688 -9.7539 3.0139

JOB |

Energies

Energy Value Units
SCF Done: -1275.20942682 Eh

Energy Value Units
HF -1275.2094268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7847 0.1310 5.0247 5.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1532 -127.7059 -148.0731 -2.0688 -9.7539 3.0139

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30026661 Eh

Energy Value Units
HF -1275.3002666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7170 0.1173 5.0854 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9582 -127.8088 -147.6013 -2.2290 -9.5063 2.4272

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