GENERAL INFO

Title: 18__ethy_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477856
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C7H8BN3
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: -460.472659155 Eh

Energy Value Units
HF -460.4726592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3039 5.5669 -3.5102 10.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3579 -76.4444 -69.0207 -14.8347 14.9617 14.9167

JOB |

Energies

Energy Value Units
SCF Done: -460.472690419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3181 5.5516 -3.4942 10.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4889 -76.2386 -69.0700 -14.8634 14.8782 14.8773

JOB |

Energies

Energy Value Units
SCF Done: -460.472767423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3109 5.5713 -3.5144 10.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3781 -76.4563 -69.0206 -14.8512 14.9775 14.9323

JOB |

Energies

Energy Value Units
SCF Done: -460.472767423 Eh
Zero-point correction 0.143272 Eh
Thermal correction to Energy 0.154452 Eh
Thermal correction to Enthalpy 0.155396 Eh
Thermal correction to Gibbs Free Energy 0.105017 Eh
Sum of electronic and zero-point Energies -460.329496 Eh
Sum of electronic and thermal Energies -460.318315 Eh
Sum of electronic and thermal Enthalpies -460.317371 Eh
Sum of electronic and thermal Free Energies -460.367750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3109 5.5713 -3.5144 10.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3781 -76.4563 -69.0206 -14.8512 14.9775 14.9323

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