GENERAL INFO

Title: 16__h_meimidazolamine_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477879
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H10BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD 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: -347.516632578 Eh

Energy Value Units
HF -347.5166326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8426 10.4260 -5.0626 13.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6511 -68.2485 -55.2854 -27.7870 15.0512 3.0383

JOB |

Energies

Energy Value Units
SCF Done: -347.516634313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8363 10.4203 -5.0574 13.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6704 -68.2532 -55.2476 -27.7847 15.0650 3.0270

JOB |

Energies

Energy Value Units
SCF Done: -347.516769010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8475 10.4356 -5.0667 14.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6641 -68.2637 -55.2864 -27.8042 15.0581 3.0414

JOB |

Energies

Energy Value Units
SCF Done: -347.516769010 Eh
Zero-point correction 0.148609 Eh
Thermal correction to Energy 0.157664 Eh
Thermal correction to Enthalpy 0.158608 Eh
Thermal correction to Gibbs Free Energy 0.115382 Eh
Sum of electronic and zero-point Energies -347.368160 Eh
Sum of electronic and thermal Energies -347.359105 Eh
Sum of electronic and thermal Enthalpies -347.358161 Eh
Sum of electronic and thermal Free Energies -347.401387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8475 10.4356 -5.0667 14.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6641 -68.2637 -55.2864 -27.8042 15.0581 3.0414

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