GENERAL INFO

Title: 17__me_metriazole_prod
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477901
Program: Gaussian 09 AM64L-G09RevD.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H12BN3
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: -386.799584814 Eh

Energy Value Units
HF -386.7995848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8932 5.1481 -2.5947 9.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9651 -77.2155 -63.5671 -20.2931 12.2867 5.8456

JOB |

Energies

Energy Value Units
SCF Done: -386.799588789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8989 5.1394 -2.6031 9.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0564 -77.1834 -63.5163 -20.1446 12.4537 5.8830

JOB |

Energies

Energy Value Units
SCF Done: -386.799607457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9008 5.1526 -2.5964 9.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9869 -77.2322 -63.5707 -20.3152 12.2990 5.8533

JOB |

Energies

Energy Value Units
SCF Done: -386.799607457 Eh
Zero-point correction 0.177858 Eh
Thermal correction to Energy 0.188232 Eh
Thermal correction to Enthalpy 0.189176 Eh
Thermal correction to Gibbs Free Energy 0.141030 Eh
Sum of electronic and zero-point Energies -386.621750 Eh
Sum of electronic and thermal Energies -386.611375 Eh
Sum of electronic and thermal Enthalpies -386.610431 Eh
Sum of electronic and thermal Free Energies -386.658577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9008 5.1526 -2.5964 9.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9869 -77.2322 -63.5707 -20.3152 12.2990 5.8533

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