GENERAL INFO

Title: 14__h_menitroimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477882
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H8BN3O2
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: -496.631049568 Eh

Energy Value Units
HF -496.6310496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7712 3.2709 -1.2392 8.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6896 -83.9595 -67.4609 -20.5808 9.1715 11.7661

JOB |

Energies

Energy Value Units
SCF Done: -496.631055838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7691 3.2490 -1.2362 8.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6977 -83.9434 -67.4492 -20.5769 9.1386 11.7590

JOB |

Energies

Energy Value Units
SCF Done: -496.631136713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7752 3.2762 -1.2420 8.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7059 -83.9738 -67.4630 -20.5944 9.1773 11.7712

JOB |

Energies

Energy Value Units
SCF Done: -496.631136713 Eh
Zero-point correction 0.134866 Eh
Thermal correction to Energy 0.144634 Eh
Thermal correction to Enthalpy 0.145578 Eh
Thermal correction to Gibbs Free Energy 0.099598 Eh
Sum of electronic and zero-point Energies -496.496270 Eh
Sum of electronic and thermal Energies -496.486503 Eh
Sum of electronic and thermal Enthalpies -496.485558 Eh
Sum of electronic and thermal Free Energies -496.531538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7752 3.2762 -1.2420 8.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7059 -83.9738 -67.4630 -20.5944 9.1773 11.7712

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