GENERAL INFO

Title: 34__oh_metriazole_hyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477803
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H7BN3O2
Calculation type: Geometry optimization Minimum
Method(s): WB97XD
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -458.058552069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2794 3.8065 -6.6643 17.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8605 -46.0812 -69.3012 11.9713 -25.8815 0.4491

JOB |

Energies

Energy Value Units
SCF Done: -458.058552069 Eh
Zero-point correction 0.120141 Eh
Thermal correction to Energy 0.129322 Eh
Thermal correction to Enthalpy 0.130266 Eh
Thermal correction to Gibbs Free Energy 0.085601 Eh
Sum of electronic and zero-point Energies -457.938411 Eh
Sum of electronic and thermal Energies -457.929230 Eh
Sum of electronic and thermal Enthalpies -457.928286 Eh
Sum of electronic and thermal Free Energies -457.972951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2794 3.8065 -6.6643 17.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8605 -46.0812 -69.3012 11.9713 -25.8815 0.4491

JOB |

Energies

Energy Value Units
SCF Done: -458.205869056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2520 4.0889 -7.3988 18.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1597 -46.9894 -75.0930 11.8814 -29.0229 0.6708

JOB |

Energies

Energy Value Units
SCF Done: -458.205869056 Eh
Zero-point correction 0.119446 Eh
Thermal correction to Energy 0.128582 Eh
Thermal correction to Enthalpy 0.129526 Eh
Thermal correction to Gibbs Free Energy 0.084947 Eh
Sum of electronic and zero-point Energies -458.086423 Eh
Sum of electronic and thermal Energies -458.077287 Eh
Sum of electronic and thermal Enthalpies -458.076343 Eh
Sum of electronic and thermal Free Energies -458.120922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2520 4.0889 -7.3988 18.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1597 -46.9894 -75.0930 11.8814 -29.0229 0.6708

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