GENERAL INFO

Title: 13__no2_nmeimidazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478025
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C4H7BN4O4
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
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: -701.166171949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3461 2.4014 -0.0235 13.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6119 -71.2170 -91.5787 -8.4064 2.3233 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -701.166171949 Eh
Zero-point correction 0.134854 Eh
Thermal correction to Energy 0.147090 Eh
Thermal correction to Enthalpy 0.148034 Eh
Thermal correction to Gibbs Free Energy 0.093200 Eh
Sum of electronic and zero-point Energies -701.031317 Eh
Sum of electronic and thermal Energies -701.019082 Eh
Sum of electronic and thermal Enthalpies -701.018138 Eh
Sum of electronic and thermal Free Energies -701.072972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3461 2.4014 -0.0235 13.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6119 -71.2170 -91.5787 -8.4064 2.3233 0.1950

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