GENERAL INFO

Title: amitrole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375454
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C2H4N4
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: -297.730889357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5421 2.8227 1.3299 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9835 -33.5672 -37.5916 -6.1926 -3.4204 -0.0781

JOB |

Energies

Energy Value Units
SCF Done: -297.730889357 Eh
Zero-point correction 0.075881 Eh
Thermal correction to Energy 0.080845 Eh
Thermal correction to Enthalpy 0.081789 Eh
Thermal correction to Gibbs Free Energy 0.047931 Eh
Sum of electronic and zero-point Energies -297.655008 Eh
Sum of electronic and thermal Energies -297.650044 Eh
Sum of electronic and thermal Enthalpies -297.649100 Eh
Sum of electronic and thermal Free Energies -297.682958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5421 2.8227 1.3299 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9835 -33.5672 -37.5916 -6.1926 -3.4204 -0.0781

JOB |

Energies

Energy Value Units
SCF Done: -297.730889357 Eh

Energy Value Units
HF -297.7308894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5421 2.8227 1.3299 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9834 -33.5672 -37.5916 -6.1926 -3.4204 -0.0781

JOB |

Energies

Energy Value Units
SCF Done: -297.730889357 Eh

Energy Value Units
HF -297.7308894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5421 2.8227 1.3299 5.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.9834 -33.5672 -37.5916 -6.1926 -3.4204 -0.0781

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -297.751815705 Eh

Energy Value Units
HF -297.7518157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5378 2.7924 1.2740 5.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8365 -33.4106 -37.4524 -6.0663 -3.2815 -0.0744

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