GENERAL INFO

Title: /78 78_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475667
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN4O2
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: -782.985011362 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 0.1209 -2.3729 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2939 -103.1793 -103.3525 5.1564 -5.7894 2.0871

JOB |

Energies

Energy Value Units
SCF Done: -782.985011362 Eh
Zero-point correction 0.248949 Eh
Thermal correction to Energy 0.264479 Eh
Thermal correction to Enthalpy 0.265423 Eh
Thermal correction to Gibbs Free Energy 0.205569 Eh
Sum of electronic and zero-point Energies -782.736062 Eh
Sum of electronic and thermal Energies -782.720533 Eh
Sum of electronic and thermal Enthalpies -782.719588 Eh
Sum of electronic and thermal Free Energies -782.779442 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8163 0.1209 -2.3729 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2939 -103.1793 -103.3525 5.1564 -5.7894 2.0871

JOB |

Energies

Energy Value Units
SCF Done: -783.844100587 Eh

Energy Value Units
HF -783.8441006 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8490 0.2759 -2.2322 3.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0867 -103.7576 -104.5365 5.7579 -5.6757 2.1486

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