GENERAL INFO

Title: 36__cooh_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477960
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C5H8BN3O4
Calculation type: Geometry optimization TS
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: -685.085917925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9465 1.0669 0.1866 6.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4632 -73.8137 -80.0865 -9.6592 -6.8719 2.8399

JOB |

Energies

Energy Value Units
SCF Done: -685.085917925 Eh
Zero-point correction 0.148773 Eh
Thermal correction to Energy 0.161554 Eh
Thermal correction to Enthalpy 0.162498 Eh
Thermal correction to Gibbs Free Energy 0.106180 Eh
Sum of electronic and zero-point Energies -684.937145 Eh
Sum of electronic and thermal Energies -684.924364 Eh
Sum of electronic and thermal Enthalpies -684.923420 Eh
Sum of electronic and thermal Free Energies -684.979738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9465 1.0669 0.1866 6.0443

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4632 -73.8137 -80.0865 -9.6592 -6.8719 2.8399

JOB |

Energies

Energy Value Units
SCF Done: -685.282492952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1314 1.1944 0.0251 6.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5882 -76.9057 -82.8811 -11.1203 -6.8543 3.5319

JOB |

Energies

Energy Value Units
SCF Done: -685.282492952 Eh
Zero-point correction 0.147779 Eh
Thermal correction to Energy 0.160576 Eh
Thermal correction to Enthalpy 0.161521 Eh
Thermal correction to Gibbs Free Energy 0.105226 Eh
Sum of electronic and zero-point Energies -685.134714 Eh
Sum of electronic and thermal Energies -685.121916 Eh
Sum of electronic and thermal Enthalpies -685.120972 Eh
Sum of electronic and thermal Free Energies -685.177266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1314 1.1944 0.0251 6.2467

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5882 -76.9057 -82.8811 -11.1203 -6.8543 3.5319

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