GENERAL INFO

Title: /3 3_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474530
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BN6O5
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: -1230.72630007 Eh

Spin

S^2

S**2 before annihilation = 0.7687

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5676 -1.2326 0.3140 10.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3892 -151.5800 -160.1053 -21.0330 5.2817 -2.3403

JOB |

Energies

Energy Value Units
SCF Done: -1230.72630007 Eh
Zero-point correction 0.261029 Eh
Thermal correction to Energy 0.284836 Eh
Thermal correction to Enthalpy 0.285780 Eh
Thermal correction to Gibbs Free Energy 0.205488 Eh
Sum of electronic and zero-point Energies -1230.465271 Eh
Sum of electronic and thermal Energies -1230.441464 Eh
Sum of electronic and thermal Enthalpies -1230.440520 Eh
Sum of electronic and thermal Free Energies -1230.520813 Eh

Spin

S^2

S**2 before annihilation = 0.7687

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5676 -1.2326 0.3141 10.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3892 -151.5799 -160.1052 -21.0330 5.2818 -2.3403

JOB |

Energies

Energy Value Units
SCF Done: -1232.09652567 Eh

Energy Value Units
HF -1232.0965257 Eh

Spin

S^2

S**2 before annihilation = 0.7685

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6499 -1.2755 0.2885 10.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7726 -153.4264 -161.9098 -21.4037 5.1243 -2.6779

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