GENERAL INFO

Title: 22__ipr_metriazole_ts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478001
Program: Gaussian 16 ES64L-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C9H20BN3
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: -543.888353356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2478 0.4611 -0.6909 6.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7746 -88.2686 -88.0856 -9.7783 3.8480 0.7957

JOB |

Energies

Energy Value Units
SCF Done: -543.888355808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2357 0.4344 -0.6795 6.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7322 -88.1937 -88.0427 -9.6845 3.8181 0.7680

JOB |

Energies

Energy Value Units
SCF Done: -543.888355808 Eh
Zero-point correction 0.287574 Eh
Thermal correction to Energy 0.302790 Eh
Thermal correction to Enthalpy 0.303734 Eh
Thermal correction to Gibbs Free Energy 0.245030 Eh
Sum of electronic and zero-point Energies -543.600781 Eh
Sum of electronic and thermal Energies -543.585566 Eh
Sum of electronic and thermal Enthalpies -543.584621 Eh
Sum of electronic and thermal Free Energies -543.643325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2357 0.4344 -0.6795 6.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7322 -88.1937 -88.0427 -9.6845 3.8181 0.7680

JOB |

Energies

Energy Value Units
SCF Done: -544.008058782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1922 0.3601 -0.6437 6.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7603 -90.1415 -89.7761 -9.6774 3.9598 0.7396

JOB |

Energies

Energy Value Units
SCF Done: -544.008058782 Eh
Zero-point correction 0.285487 Eh
Thermal correction to Energy 0.300769 Eh
Thermal correction to Enthalpy 0.301713 Eh
Thermal correction to Gibbs Free Energy 0.242754 Eh
Sum of electronic and zero-point Energies -543.722572 Eh
Sum of electronic and thermal Energies -543.707290 Eh
Sum of electronic and thermal Enthalpies -543.706346 Eh
Sum of electronic and thermal Free Energies -543.765305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1922 0.3601 -0.6437 6.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7603 -90.1415 -89.7761 -9.6774 3.9598 0.7396

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