GENERAL INFO

Title: 13__no2_nmeimidazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477579
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H5BN4O4
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: -699.999757228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0189 9.3359 -3.2486 11.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0234 -64.5226 -85.8588 22.2669 -13.1642 1.5289

JOB |

Energies

Energy Value Units
SCF Done: -699.999757228 Eh
Zero-point correction 0.119293 Eh
Thermal correction to Energy 0.131882 Eh
Thermal correction to Enthalpy 0.132826 Eh
Thermal correction to Gibbs Free Energy 0.077038 Eh
Sum of electronic and zero-point Energies -699.880464 Eh
Sum of electronic and thermal Energies -699.867875 Eh
Sum of electronic and thermal Enthalpies -699.866931 Eh
Sum of electronic and thermal Free Energies -699.922720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0189 9.3359 -3.2486 11.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0234 -64.5226 -85.8588 22.2669 -13.1642 1.5289

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