GENERAL INFO

Title: /7 7_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475495
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BN5O2
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: -838.187851349 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6072 3.8457 -0.0180 11.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4009 -113.1631 -97.8639 13.5578 -4.5941 4.6371

JOB |

Energies

Energy Value Units
SCF Done: -838.187851349 Eh
Zero-point correction 0.258055 Eh
Thermal correction to Energy 0.276833 Eh
Thermal correction to Enthalpy 0.277777 Eh
Thermal correction to Gibbs Free Energy 0.207209 Eh
Sum of electronic and zero-point Energies -837.929796 Eh
Sum of electronic and thermal Energies -837.911019 Eh
Sum of electronic and thermal Enthalpies -837.910075 Eh
Sum of electronic and thermal Free Energies -837.980642 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6072 3.8457 -0.0180 11.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4009 -113.1631 -97.8639 13.5578 -4.5941 4.6371

JOB |

Energies

Energy Value Units
SCF Done: -839.112884468 Eh

Energy Value Units
HF -839.1128845 Eh

Spin

S^2

S**2 before annihilation = 0.7603

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6432 3.9184 -0.0556 11.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5514 -114.6408 -98.7994 13.7155 -4.7175 4.7383

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