GENERAL INFO

Title: 18__ethy_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477744
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C7H7BN3
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: -459.981115475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0818 5.0988 -9.6797 19.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1821 -61.5498 -88.3128 18.5463 -35.2568 2.5248

JOB |

Energies

Energy Value Units
SCF Done: -459.981115475 Eh
Zero-point correction 0.128859 Eh
Thermal correction to Energy 0.139869 Eh
Thermal correction to Enthalpy 0.140813 Eh
Thermal correction to Gibbs Free Energy 0.091323 Eh
Sum of electronic and zero-point Energies -459.852257 Eh
Sum of electronic and thermal Energies -459.841247 Eh
Sum of electronic and thermal Enthalpies -459.840303 Eh
Sum of electronic and thermal Free Energies -459.889793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.0818 5.0988 -9.6797 19.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1821 -61.5498 -88.3127 18.5463 -35.2568 2.5248

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