GENERAL INFO

Title: 17__me_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477789
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H11BN3
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: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -386.298727871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0249 5.8902 -5.0905 17.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6759 -53.4621 -77.8160 18.1819 -23.6709 5.4795

JOB |

Energies

Energy Value Units
SCF Done: -386.298727871 Eh
Zero-point correction 0.163089 Eh
Thermal correction to Energy 0.173187 Eh
Thermal correction to Enthalpy 0.174131 Eh
Thermal correction to Gibbs Free Energy 0.127337 Eh
Sum of electronic and zero-point Energies -386.135639 Eh
Sum of electronic and thermal Energies -386.125541 Eh
Sum of electronic and thermal Enthalpies -386.124597 Eh
Sum of electronic and thermal Free Energies -386.171391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0249 5.8902 -5.0905 17.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6759 -53.4621 -77.8159 18.1819 -23.6709 5.4795

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