GENERAL INFO

Title: metribuzin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403106
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14N4OS
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: -1005.89311063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 1.3451 0.0005 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2414 -96.5226 -90.0275 1.2110 -0.0079 -0.0033

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Energies

Energy Value Units
SCF Done: -1005.89311063 Eh
Zero-point correction 0.225651 Eh
Thermal correction to Energy 0.240839 Eh
Thermal correction to Enthalpy 0.241783 Eh
Thermal correction to Gibbs Free Energy 0.184138 Eh
Sum of electronic and zero-point Energies -1005.667459 Eh
Sum of electronic and thermal Energies -1005.652271 Eh
Sum of electronic and thermal Enthalpies -1005.651327 Eh
Sum of electronic and thermal Free Energies -1005.708973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 1.3451 0.0005 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2414 -96.5226 -90.0275 1.2110 -0.0079 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1005.89311063 Eh

Energy Value Units
HF -1005.8931106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 1.3451 0.0005 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2414 -96.5226 -90.0275 1.2110 -0.0079 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -1005.89311063 Eh

Energy Value Units
HF -1005.8931106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 1.3451 0.0005 2.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2414 -96.5226 -90.0275 1.2110 -0.0079 -0.0033

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1005.94072719 Eh

Energy Value Units
HF -1005.9407272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2626 1.2818 0.0007 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7142 -95.9944 -89.7800 1.2846 -0.0074 -0.0030

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