GENERAL INFO

Title: 40__no2_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477800
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H5BN5O4
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: -716.777352500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2709 6.1387 -7.7133 23.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9034 -66.0156 -114.1184 18.4525 -37.7112 8.1034

JOB |

Energies

Energy Value Units
SCF Done: -716.777352500 Eh
Zero-point correction 0.116694 Eh
Thermal correction to Energy 0.128809 Eh
Thermal correction to Enthalpy 0.129753 Eh
Thermal correction to Gibbs Free Energy 0.075094 Eh
Sum of electronic and zero-point Energies -716.660659 Eh
Sum of electronic and thermal Energies -716.648544 Eh
Sum of electronic and thermal Enthalpies -716.647600 Eh
Sum of electronic and thermal Free Energies -716.702259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2709 6.1387 -7.7133 23.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9034 -66.0156 -114.1184 18.4525 -37.7112 8.1034

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