GENERAL INFO

Title: ametryn_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403251
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1025.44153853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5891 -2.6763 1.2498 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2458 -89.6170 -102.7907 -9.4164 -0.0570 -0.4023

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Energies

Energy Value Units
SCF Done: -1025.44153853 Eh
Zero-point correction 0.267295 Eh
Thermal correction to Energy 0.284464 Eh
Thermal correction to Enthalpy 0.285408 Eh
Thermal correction to Gibbs Free Energy 0.221088 Eh
Sum of electronic and zero-point Energies -1025.174244 Eh
Sum of electronic and thermal Energies -1025.157075 Eh
Sum of electronic and thermal Enthalpies -1025.156130 Eh
Sum of electronic and thermal Free Energies -1025.220451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5891 -2.6763 1.2498 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2458 -89.6170 -102.7907 -9.4164 -0.0570 -0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1025.44153853 Eh

Energy Value Units
HF -1025.4415385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5891 -2.6763 1.2498 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2458 -89.6170 -102.7907 -9.4164 -0.0570 -0.4023

JOB |

Energies

Energy Value Units
SCF Done: -1025.44153853 Eh

Energy Value Units
HF -1025.4415385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5891 -2.6763 1.2498 3.9279

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2458 -89.6170 -102.7907 -9.4164 -0.0570 -0.4023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.49095637 Eh

Energy Value Units
HF -1025.4909564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5394 -2.6290 1.1912 3.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1489 -89.0572 -102.4395 -9.2762 -0.0852 -0.3448

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