GENERAL INFO

Title: 16__h_meimidazolamine_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477767
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H9BN3
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: -347.003844093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6594 5.0412 -6.0148 21.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3127 -52.0332 -69.4388 14.9535 -24.1444 7.0610

JOB |

Energies

Energy Value Units
SCF Done: -347.003844093 Eh
Zero-point correction 0.135098 Eh
Thermal correction to Energy 0.143618 Eh
Thermal correction to Enthalpy 0.144562 Eh
Thermal correction to Gibbs Free Energy 0.102602 Eh
Sum of electronic and zero-point Energies -346.868746 Eh
Sum of electronic and thermal Energies -346.860226 Eh
Sum of electronic and thermal Enthalpies -346.859282 Eh
Sum of electronic and thermal Free Energies -346.901242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6594 5.0412 -6.0148 21.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3127 -52.0332 -69.4388 14.9535 -24.1444 7.0610

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