GENERAL INFO

Title: 38__h_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477549
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BN3
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -306.960039716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0243 5.3615 2.7881 6.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5919 -25.5107 -43.7083 10.2836 5.4929 3.7382

JOB |

Energies

Energy Value Units
SCF Done: -306.959992597 Eh

Energy Value Units
HF -306.9599926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5307 5.0721 3.0035 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8816 -26.0818 -44.0259 9.2144 6.4613 4.0515

JOB |

Energies

Energy Value Units
SCF Done: -306.959992597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5307 5.0721 3.0035 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8816 -26.0818 -44.0259 9.2144 6.4613 4.0515

JOB |

Energies

Energy Value Units
SCF Done: -306.959992597 Eh
Zero-point correction 0.098329 Eh
Thermal correction to Energy 0.105146 Eh
Thermal correction to Enthalpy 0.106090 Eh
Thermal correction to Gibbs Free Energy 0.066578 Eh
Sum of electronic and zero-point Energies -306.861664 Eh
Sum of electronic and thermal Energies -306.854847 Eh
Sum of electronic and thermal Enthalpies -306.853902 Eh
Sum of electronic and thermal Free Energies -306.893415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5307 5.0721 3.0035 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8816 -26.0818 -44.0259 9.2144 6.4613 4.0515

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