GENERAL INFO

Title: 34__oh_metriazole
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C3H6BN3O2
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: -457.423204993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0159 2.1092 4.9004 5.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3887 -32.8288 -45.2658 -5.6500 19.9607 -5.2110

JOB |

Energies

Energy Value Units
SCF Done: -457.423204993 Eh
Zero-point correction 0.113104 Eh
Thermal correction to Energy 0.121834 Eh
Thermal correction to Enthalpy 0.122778 Eh
Thermal correction to Gibbs Free Energy 0.078407 Eh
Sum of electronic and zero-point Energies -457.310101 Eh
Sum of electronic and thermal Energies -457.301371 Eh
Sum of electronic and thermal Enthalpies -457.300427 Eh
Sum of electronic and thermal Free Energies -457.344798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0159 2.1092 4.9004 5.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3887 -32.8288 -45.2658 -5.6500 19.9607 -5.2110

JOB |

Energies

Energy Value Units
SCF Done: -457.550298163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.4324 5.0341 5.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5833 -33.6863 -47.4325 -4.9741 20.0385 -5.2076

JOB |

Energies

Energy Value Units
SCF Done: -457.550298163 Eh
Zero-point correction 0.112193 Eh
Thermal correction to Energy 0.120115 Eh
Thermal correction to Enthalpy 0.121060 Eh
Thermal correction to Gibbs Free Energy 0.079027 Eh
Sum of electronic and zero-point Energies -457.438105 Eh
Sum of electronic and thermal Energies -457.430183 Eh
Sum of electronic and thermal Enthalpies -457.429239 Eh
Sum of electronic and thermal Free Energies -457.471271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.4324 5.0341 5.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5833 -33.6863 -47.4325 -4.9741 20.0385 -5.2076

JOB |

Energies

Energy Value Units
SCF Done: -457.550298163 Eh

Energy Value Units
HF -457.5502982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8801 2.4324 5.0341 5.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5833 -33.6863 -47.4325 -4.9741 20.0385 -5.2076

Report data Creative Commons License
This HTML file Creative Commons License