GENERAL INFO

Title: Cyromazine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H10N6
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: -563.398311487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0515 -0.0632 0.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1117 -56.4636 -74.2478 0.4988 -1.2086 2.7476

JOB |

Energies

Energy Value Units
SCF Done: -563.398311487 Eh
Zero-point correction 0.176518 Eh
Thermal correction to Energy 0.188064 Eh
Thermal correction to Enthalpy 0.189008 Eh
Thermal correction to Gibbs Free Energy 0.138666 Eh
Sum of electronic and zero-point Energies -563.221794 Eh
Sum of electronic and thermal Energies -563.210247 Eh
Sum of electronic and thermal Enthalpies -563.209303 Eh
Sum of electronic and thermal Free Energies -563.259645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0515 -0.0632 0.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1117 -56.4636 -74.2478 0.4988 -1.2086 2.7476

JOB |

Energies

Energy Value Units
SCF Done: -563.398311487 Eh

Energy Value Units
HF -563.3983115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0515 -0.0632 0.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1117 -56.4636 -74.2478 0.4988 -1.2086 2.7476

JOB |

Energies

Energy Value Units
SCF Done: -563.398311487 Eh

Energy Value Units
HF -563.3983115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0515 -0.0632 0.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1117 -56.4636 -74.2478 0.4988 -1.2086 2.7476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -563.438248217 Eh

Energy Value Units
HF -563.4382482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6382 -0.0549 -0.0543 0.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8853 -56.2137 -73.9841 0.4553 -1.2145 2.6204

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