GENERAL INFO

Title: amitrole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375455
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -297.728521729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4209 2.6481 1.1685 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8585 -33.4970 -37.5903 -5.9267 -3.1505 -0.0060

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Energies

Energy Value Units
SCF Done: -297.728521729 Eh
Zero-point correction 0.076006 Eh
Thermal correction to Energy 0.080974 Eh
Thermal correction to Enthalpy 0.081919 Eh
Thermal correction to Gibbs Free Energy 0.048050 Eh
Sum of electronic and zero-point Energies -297.652516 Eh
Sum of electronic and thermal Energies -297.647547 Eh
Sum of electronic and thermal Enthalpies -297.646603 Eh
Sum of electronic and thermal Free Energies -297.680471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4209 2.6481 1.1685 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8585 -33.4970 -37.5903 -5.9267 -3.1505 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -297.728521729 Eh

Energy Value Units
HF -297.7285217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4209 2.6481 1.1685 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8585 -33.4970 -37.5903 -5.9267 -3.1505 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -297.728521729 Eh

Energy Value Units
HF -297.7285217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4209 2.6481 1.1685 5.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8585 -33.4970 -37.5903 -5.9267 -3.1505 -0.0060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -297.749595220 Eh

Energy Value Units
HF -297.7495952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4066 2.6128 1.1143 5.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7176 -33.3484 -37.4473 -5.7980 -3.0138 -0.0033

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