GENERAL INFO

Title: 34__oh_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477915
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H8BN3O2
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -458.705687194 Eh

Energy Value Units
HF -458.7056872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7313 5.3838 -1.3857 7.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3567 -73.4261 -54.8886 -8.7330 6.0376 5.2495

JOB |

Energies

Energy Value Units
SCF Done: -458.572763401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4209 5.0537 -1.8079 7.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0189 -69.3847 -54.7038 -8.0061 7.7030 5.8057

JOB |

Energies

Energy Value Units
SCF Done: -458.572763401 Eh
Zero-point correction 0.134221 Eh
Thermal correction to Energy 0.143731 Eh
Thermal correction to Enthalpy 0.144675 Eh
Thermal correction to Gibbs Free Energy 0.098298 Eh
Sum of electronic and zero-point Energies -458.438543 Eh
Sum of electronic and thermal Energies -458.429032 Eh
Sum of electronic and thermal Enthalpies -458.428088 Eh
Sum of electronic and thermal Free Energies -458.474465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4209 5.0537 -1.8079 7.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0189 -69.3847 -54.7038 -8.0061 7.7030 5.8057

JOB |

Energies

Energy Value Units
SCF Done: -458.705725959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7365 5.3875 -1.3871 7.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3670 -73.4349 -54.8896 -8.7427 6.0417 5.2521

JOB |

Energies

Energy Value Units
SCF Done: -458.705725959 Eh
Zero-point correction 0.133002 Eh
Thermal correction to Energy 0.141788 Eh
Thermal correction to Enthalpy 0.142732 Eh
Thermal correction to Gibbs Free Energy 0.098977 Eh
Sum of electronic and zero-point Energies -458.572724 Eh
Sum of electronic and thermal Energies -458.563938 Eh
Sum of electronic and thermal Enthalpies -458.562994 Eh
Sum of electronic and thermal Free Energies -458.606749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7365 5.3875 -1.3871 7.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3670 -73.4349 -54.8897 -8.7426 6.0417 5.2521

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