GENERAL INFO

Title: 34__oh_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478027
Program: Gaussian 16 ES64L-G16RevC.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: -458.538154905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3682 -1.1470 0.7177 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0145 -49.9483 -56.1504 5.2135 -2.5833 -3.8335

JOB |

Energies

Energy Value Units
SCF Done: -458.535639024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8946 -0.0451 0.2049 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9589 -52.6428 -56.6169 1.0820 -0.9368 -2.8024

JOB |

Energies

Energy Value Units
SCF Done: -458.535639024 Eh
Zero-point correction 0.127163 Eh
Thermal correction to Energy 0.136478 Eh
Thermal correction to Enthalpy 0.137423 Eh
Thermal correction to Gibbs Free Energy 0.091838 Eh
Sum of electronic and zero-point Energies -458.408476 Eh
Sum of electronic and thermal Energies -458.399161 Eh
Sum of electronic and thermal Enthalpies -458.398216 Eh
Sum of electronic and thermal Free Energies -458.443801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8946 -0.0451 0.2049 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9589 -52.6428 -56.6169 1.0820 -0.9368 -2.8024

JOB |

Energies

Energy Value Units
SCF Done: -458.665211499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8395 0.2115 0.0691 4.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8229 -55.8809 -59.0842 0.0880 -0.4208 -2.3397

JOB |

Energies

Energy Value Units
SCF Done: -458.665211499 Eh
Zero-point correction 0.126298 Eh
Thermal correction to Energy 0.135575 Eh
Thermal correction to Enthalpy 0.136519 Eh
Thermal correction to Gibbs Free Energy 0.091410 Eh
Sum of electronic and zero-point Energies -458.538913 Eh
Sum of electronic and thermal Energies -458.529636 Eh
Sum of electronic and thermal Enthalpies -458.528692 Eh
Sum of electronic and thermal Free Energies -458.573802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8395 0.2115 0.0691 4.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8229 -55.8809 -59.0842 0.0880 -0.4208 -2.3397

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