GENERAL INFO

Title: ametryn_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403249
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: -1025.44172596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 -1.5308 0.6002 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3610 -78.9927 -102.4890 -7.7942 0.4072 0.6060

JOB |

Energies

Energy Value Units
SCF Done: -1025.44172596 Eh
Zero-point correction 0.267393 Eh
Thermal correction to Energy 0.284517 Eh
Thermal correction to Enthalpy 0.285461 Eh
Thermal correction to Gibbs Free Energy 0.221205 Eh
Sum of electronic and zero-point Energies -1025.174333 Eh
Sum of electronic and thermal Energies -1025.157209 Eh
Sum of electronic and thermal Enthalpies -1025.156265 Eh
Sum of electronic and thermal Free Energies -1025.220521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 -1.5308 0.6002 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3610 -78.9927 -102.4890 -7.7942 0.4072 0.6060

JOB |

Energies

Energy Value Units
SCF Done: -1025.44172596 Eh

Energy Value Units
HF -1025.441726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 -1.5308 0.6002 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3610 -78.9927 -102.4890 -7.7942 0.4072 0.6060

JOB |

Energies

Energy Value Units
SCF Done: -1025.44172596 Eh

Energy Value Units
HF -1025.441726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7423 -1.5308 0.6002 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3610 -78.9927 -102.4890 -7.7942 0.4072 0.6060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1025.49113133 Eh

Energy Value Units
HF -1025.4911313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6792 -1.4957 0.5895 4.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0324 -78.6522 -102.1367 -7.6087 0.2764 0.6466

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