GENERAL INFO

Title: 13__no2_nmeimidazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477691
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H6BN4O4
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -700.396340787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4321 9.6083 -4.1617 13.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6242 -51.2043 -71.4224 17.6972 -11.9212 1.6794

JOB |

Energies

Energy Value Units
SCF Done: -700.396340787 Eh
Zero-point correction 0.133897 Eh
Thermal correction to Energy 0.146211 Eh
Thermal correction to Enthalpy 0.147155 Eh
Thermal correction to Gibbs Free Energy 0.093894 Eh
Sum of electronic and zero-point Energies -700.262444 Eh
Sum of electronic and thermal Energies -700.250130 Eh
Sum of electronic and thermal Enthalpies -700.249186 Eh
Sum of electronic and thermal Free Energies -700.302447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4321 9.6083 -4.1617 13.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6241 -51.2043 -71.4224 17.6972 -11.9212 1.6794

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