GENERAL INFO

Title: 36__cooh_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477626
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H7BN3O4
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -684.348378355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8292 5.1456 7.9782 17.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7457 -36.2698 -36.7488 -0.8484 35.4243 0.0471

JOB |

Energies

Energy Value Units
SCF Done: -684.348378355 Eh
Zero-point correction 0.147817 Eh
Thermal correction to Energy 0.159760 Eh
Thermal correction to Enthalpy 0.160704 Eh
Thermal correction to Gibbs Free Energy 0.108891 Eh
Sum of electronic and zero-point Energies -684.200561 Eh
Sum of electronic and thermal Energies -684.188619 Eh
Sum of electronic and thermal Enthalpies -684.187674 Eh
Sum of electronic and thermal Free Energies -684.239487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8292 5.1456 7.9782 17.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7457 -36.2698 -36.7488 -0.8484 35.4243 0.0471

JOB |

Energies

Energy Value Units
SCF Done: -684.528668077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6337 5.5253 7.7312 17.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5280 -37.4118 -39.5298 0.6087 34.4052 0.5835

JOB |

Energies

Energy Value Units
SCF Done: -684.528668077 Eh
Zero-point correction 0.146674 Eh
Thermal correction to Energy 0.158804 Eh
Thermal correction to Enthalpy 0.159748 Eh
Thermal correction to Gibbs Free Energy 0.107441 Eh
Sum of electronic and zero-point Energies -684.381994 Eh
Sum of electronic and thermal Energies -684.369864 Eh
Sum of electronic and thermal Enthalpies -684.368920 Eh
Sum of electronic and thermal Free Energies -684.421227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6337 5.5253 7.7312 17.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.5280 -37.4118 -39.5298 0.6087 34.4052 0.5835

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