GENERAL INFO

Title: 13__no2_nmeimidazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477913
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BN4O4
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: -701.249235982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3733 -0.4049 2.3210 16.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4567 -81.3887 -76.5701 -2.9347 -2.7247 1.7164

JOB |

Energies

Energy Value Units
SCF Done: -701.249235982 Eh
Zero-point correction 0.143013 Eh
Thermal correction to Energy 0.155200 Eh
Thermal correction to Enthalpy 0.156144 Eh
Thermal correction to Gibbs Free Energy 0.102470 Eh
Sum of electronic and zero-point Energies -701.106223 Eh
Sum of electronic and thermal Energies -701.094036 Eh
Sum of electronic and thermal Enthalpies -701.093092 Eh
Sum of electronic and thermal Free Energies -701.146766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3733 -0.4049 2.3210 16.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4567 -81.3887 -76.5701 -2.9347 -2.7247 1.7164

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