GENERAL INFO

Title: 36__cooh_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477514
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H6BN3O4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd nosymm
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -684.124501411 Eh

Energy Value Units
HF -684.1245014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 4.7879 2.4807 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2839 -48.8653 -75.9899 8.0787 14.8377 4.4654

JOB |

Energies

Energy Value Units
SCF Done: -683.930973996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 3.7801 2.6172 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8795 -49.0056 -71.1807 4.7321 13.7750 0.8077

JOB |

Energies

Energy Value Units
SCF Done: -683.930973996 Eh
Zero-point correction 0.132469 Eh
Thermal correction to Energy 0.145361 Eh
Thermal correction to Enthalpy 0.146305 Eh
Thermal correction to Gibbs Free Energy 0.089683 Eh
Sum of electronic and zero-point Energies -683.798505 Eh
Sum of electronic and thermal Energies -683.785613 Eh
Sum of electronic and thermal Enthalpies -683.784669 Eh
Sum of electronic and thermal Free Energies -683.841291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1762 3.7801 2.6172 5.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8795 -49.0056 -71.1807 4.7321 13.7750 0.8077

JOB |

Energies

Energy Value Units
SCF Done: -684.124501411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 4.7879 2.4807 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2839 -48.8653 -75.9899 8.0787 14.8377 4.4654

JOB |

Energies

Energy Value Units
SCF Done: -684.124501411 Eh
Zero-point correction 0.131312 Eh
Thermal correction to Energy 0.144320 Eh
Thermal correction to Enthalpy 0.145264 Eh
Thermal correction to Gibbs Free Energy 0.088103 Eh
Sum of electronic and zero-point Energies -683.993190 Eh
Sum of electronic and thermal Energies -683.980181 Eh
Sum of electronic and thermal Enthalpies -683.979237 Eh
Sum of electronic and thermal Free Energies -684.036398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1839 4.7879 2.4807 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2839 -48.8653 -75.9899 8.0787 14.8377 4.4654

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