GENERAL INFO

Title: /7 7_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475507
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.843897806 Eh

Spin

S^2

S**2 before annihilation = 0.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5135 2.9844 -0.7924 11.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1688 -106.5198 -97.8804 13.3019 -1.8016 1.4978

JOB |

Energies

Energy Value Units
SCF Done: -856.843897806 Eh
Zero-point correction 0.227951 Eh
Thermal correction to Energy 0.245083 Eh
Thermal correction to Enthalpy 0.246028 Eh
Thermal correction to Gibbs Free Energy 0.181037 Eh
Sum of electronic and zero-point Energies -856.615947 Eh
Sum of electronic and thermal Energies -856.598814 Eh
Sum of electronic and thermal Enthalpies -856.597870 Eh
Sum of electronic and thermal Free Energies -856.662861 Eh

Spin

S^2

S**2 before annihilation = 0.7743

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5135 2.9844 -0.7924 11.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1688 -106.5198 -97.8804 13.3019 -1.8016 1.4978

JOB |

Energies

Energy Value Units
SCF Done: -857.792875031 Eh

Energy Value Units
HF -857.792875 Eh

Spin

S^2

S**2 before annihilation = 0.7745

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6943 3.1020 -0.7044 12.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3887 -107.5420 -98.9830 13.5681 -1.6264 1.7882

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