GENERAL INFO

Title: 36__cooh_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477736
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H7BN3O4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -684.859179800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7634 5.3604 -3.9117 20.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9702 -79.7730 -97.8084 21.5861 -15.1032 4.0382

JOB |

Energies

Energy Value Units
SCF Done: -684.859179800 Eh
Zero-point correction 0.140479 Eh
Thermal correction to Energy 0.153138 Eh
Thermal correction to Enthalpy 0.154082 Eh
Thermal correction to Gibbs Free Energy 0.099609 Eh
Sum of electronic and zero-point Energies -684.718701 Eh
Sum of electronic and thermal Energies -684.706042 Eh
Sum of electronic and thermal Enthalpies -684.705098 Eh
Sum of electronic and thermal Free Energies -684.759571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.7634 5.3604 -3.9117 20.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9702 -79.7730 -97.8083 21.5861 -15.1032 4.0382

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