GENERAL INFO

Title: 8__h_meimidazolol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477547
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BN2O
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: -366.187027698 Eh

Energy Value Units
HF -366.1870277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 4.4693 -0.5118 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4987 -36.6557 -44.9786 9.5459 -1.5707 3.9534

JOB |

Energies

Energy Value Units
SCF Done: -366.187027698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 4.4693 -0.5118 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4987 -36.6557 -44.9786 9.5459 -1.5707 3.9534

JOB |

Energies

Energy Value Units
SCF Done: -366.187027698 Eh
Zero-point correction 0.115570 Eh
Thermal correction to Energy 0.123494 Eh
Thermal correction to Enthalpy 0.124438 Eh
Thermal correction to Gibbs Free Energy 0.083299 Eh
Sum of electronic and zero-point Energies -366.071458 Eh
Sum of electronic and thermal Energies -366.063534 Eh
Sum of electronic and thermal Enthalpies -366.062590 Eh
Sum of electronic and thermal Free Energies -366.103729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4475 4.4693 -0.5118 5.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4987 -36.6557 -44.9786 9.5459 -1.5707 3.9534

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