GENERAL INFO

Title: ametryn_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403252
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H17N5S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1025.45060471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7890 3.6886 -0.2367 4.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1658 -89.2090 -101.8412 -10.7028 -0.3785 -1.4348

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Energies

Energy Value Units
SCF Done: -1025.45060471 Eh
Zero-point correction 0.267527 Eh
Thermal correction to Energy 0.284665 Eh
Thermal correction to Enthalpy 0.285609 Eh
Thermal correction to Gibbs Free Energy 0.221294 Eh
Sum of electronic and zero-point Energies -1025.183078 Eh
Sum of electronic and thermal Energies -1025.165940 Eh
Sum of electronic and thermal Enthalpies -1025.164996 Eh
Sum of electronic and thermal Free Energies -1025.229311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7890 3.6886 -0.2367 4.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1658 -89.2090 -101.8412 -10.7028 -0.3785 -1.4348

JOB |

Energies

Energy Value Units
SCF Done: -1025.45060471 Eh

Energy Value Units
HF -1025.4506047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7890 3.6886 -0.2367 4.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1658 -89.2090 -101.8412 -10.7028 -0.3785 -1.4348

JOB |

Energies

Energy Value Units
SCF Done: -1025.45060471 Eh

Energy Value Units
HF -1025.4506047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7890 3.6886 -0.2367 4.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1658 -89.2090 -101.8412 -10.7028 -0.3785 -1.4348

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1025.50013793 Eh

Energy Value Units
HF -1025.5001379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7269 3.6055 -0.2548 4.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9110 -88.8036 -101.4864 -10.5295 -0.4390 -1.4874

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