GENERAL INFO

Title: 38__h_metriazole_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477661
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H7BN3
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: -307.368933447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0278 6.8815 1.5902 13.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1168 -14.0383 -33.4815 9.5043 3.8284 4.9007

JOB |

Energies

Energy Value Units
SCF Done: -307.368933447 Eh
Zero-point correction 0.112895 Eh
Thermal correction to Energy 0.119658 Eh
Thermal correction to Enthalpy 0.120602 Eh
Thermal correction to Gibbs Free Energy 0.082433 Eh
Sum of electronic and zero-point Energies -307.256038 Eh
Sum of electronic and thermal Energies -307.249275 Eh
Sum of electronic and thermal Enthalpies -307.248331 Eh
Sum of electronic and thermal Free Energies -307.286501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0278 6.8815 1.5902 13.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.1168 -14.0383 -33.4815 9.5043 3.8284 4.9007

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