GENERAL INFO

Title: 16__h_meimidazolamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477545
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN3
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -346.319377443 Eh

Energy Value Units
HF -346.3193774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3083 5.1138 -0.6878 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698

JOB |

Energies

Energy Value Units
SCF Done: -346.319377443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3083 5.1138 -0.6878 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698

JOB |

Energies

Energy Value Units
SCF Done: -346.319377443 Eh
Zero-point correction 0.127928 Eh
Thermal correction to Energy 0.136085 Eh
Thermal correction to Enthalpy 0.137029 Eh
Thermal correction to Gibbs Free Energy 0.095793 Eh
Sum of electronic and zero-point Energies -346.191450 Eh
Sum of electronic and thermal Energies -346.183293 Eh
Sum of electronic and thermal Enthalpies -346.182348 Eh
Sum of electronic and thermal Free Energies -346.223585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3083 5.1138 -0.6878 6.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698

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