GENERAL INFO

Title: /1 1_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474054
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H13BN5O5
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1252.75868849 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9768 -0.7123 2.5299 10.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1619 -159.4623 -134.1916 -19.1834 3.1570 -12.3771

JOB |

Energies

Energy Value Units
SCF Done: -1252.75868849 Eh
Zero-point correction 0.277514 Eh
Thermal correction to Energy 0.302194 Eh
Thermal correction to Enthalpy 0.303138 Eh
Thermal correction to Gibbs Free Energy 0.219941 Eh
Sum of electronic and zero-point Energies -1252.481175 Eh
Sum of electronic and thermal Energies -1252.456494 Eh
Sum of electronic and thermal Enthalpies -1252.455550 Eh
Sum of electronic and thermal Free Energies -1252.538748 Eh

Spin

S^2

S**2 before annihilation = 0.7730

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9768 -0.7123 2.5299 10.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1620 -159.4623 -134.1916 -19.1834 3.1570 -12.3771

JOB |

Energies

Energy Value Units
SCF Done: -1254.15077806 Eh

Energy Value Units
HF -1254.1507781 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0810 -0.6702 2.3609 10.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1854 -161.4751 -134.6730 -19.2380 3.3496 -12.9599

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