GENERAL INFO

Title: 38__h_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477883
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H8BN3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD wb97xd nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -308.160023631 Eh

Energy Value Units
HF -308.1600236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1108 5.0636 -2.4758 9.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6083 -61.6706 -47.8004 -21.3452 12.3928 6.2007

JOB |

Energies

Energy Value Units
SCF Done: -308.160024434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1161 5.0626 -2.4761 9.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6324 -61.6541 -47.8110 -21.3432 12.3987 6.2036

JOB |

Energies

Energy Value Units
SCF Done: -308.160064545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1150 5.0667 -2.4770 9.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6167 -61.6813 -47.8028 -21.3561 12.3995 6.2049

JOB |

Energies

Energy Value Units
SCF Done: -308.160064545 Eh
Zero-point correction 0.120423 Eh
Thermal correction to Energy 0.127791 Eh
Thermal correction to Enthalpy 0.128735 Eh
Thermal correction to Gibbs Free Energy 0.088337 Eh
Sum of electronic and zero-point Energies -308.039642 Eh
Sum of electronic and thermal Energies -308.032273 Eh
Sum of electronic and thermal Enthalpies -308.031329 Eh
Sum of electronic and thermal Free Energies -308.071727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1150 5.0667 -2.4770 9.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6167 -61.6813 -47.8028 -21.3561 12.3995 6.2049

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