GENERAL INFO

Title: ametryn_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403250
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: -1025.44153834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -2.6744 1.2539 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2576 -89.6135 -102.7943 -9.4230 -0.0698 -0.4053

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Energies

Energy Value Units
SCF Done: -1025.44153834 Eh
Zero-point correction 0.267301 Eh
Thermal correction to Energy 0.284466 Eh
Thermal correction to Enthalpy 0.285410 Eh
Thermal correction to Gibbs Free Energy 0.221103 Eh
Sum of electronic and zero-point Energies -1025.174238 Eh
Sum of electronic and thermal Energies -1025.157072 Eh
Sum of electronic and thermal Enthalpies -1025.156128 Eh
Sum of electronic and thermal Free Energies -1025.220435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -2.6744 1.2539 3.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2576 -89.6134 -102.7943 -9.4230 -0.0698 -0.4053

JOB |

Energies

Energy Value Units
SCF Done: -1025.44153834 Eh

Energy Value Units
HF -1025.4415383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -2.6744 1.2539 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2576 -89.6135 -102.7943 -9.4230 -0.0698 -0.4053

JOB |

Energies

Energy Value Units
SCF Done: -1025.44153834 Eh

Energy Value Units
HF -1025.4415383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5857 -2.6744 1.2539 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2576 -89.6135 -102.7943 -9.4230 -0.0698 -0.4053

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.49095560 Eh

Energy Value Units
HF -1025.4909556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5360 -2.6271 1.1953 3.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1606 -89.0537 -102.4431 -9.2827 -0.0977 -0.3476

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