GENERAL INFO

Title: amitrole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/375456
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

JOB |

Energies

Energy Value Units
SCF Done: -297.705568519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 1.7889 0.9121 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2944 -33.4502 -37.1548 -4.4677 -2.9304 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -297.705568519 Eh
Zero-point correction 0.076357 Eh
Thermal correction to Energy 0.081369 Eh
Thermal correction to Enthalpy 0.082313 Eh
Thermal correction to Gibbs Free Energy 0.048318 Eh
Sum of electronic and zero-point Energies -297.629211 Eh
Sum of electronic and thermal Energies -297.624199 Eh
Sum of electronic and thermal Enthalpies -297.623255 Eh
Sum of electronic and thermal Free Energies -297.657251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 1.7889 0.9121 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2944 -33.4502 -37.1548 -4.4677 -2.9304 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -297.705568519 Eh

Energy Value Units
HF -297.7055685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 1.7889 0.9121 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2944 -33.4502 -37.1548 -4.4677 -2.9304 0.3391

JOB |

Energies

Energy Value Units
SCF Done: -297.705568519 Eh

Energy Value Units
HF -297.7055685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1674 1.7889 0.9121 3.7503

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2944 -33.4502 -37.1548 -4.4677 -2.9304 0.3391

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -297.727525700 Eh

Energy Value Units
HF -297.7275257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1197 1.7498 0.8544 3.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1505 -33.3345 -36.9919 -4.3493 -2.7638 0.3270

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