GENERAL INFO

Title: /19 19_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474293
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN4O5
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: -1046.45640929 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8807 -0.6973 -0.9401 6.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6123 -120.7228 -126.8633 -8.4333 -8.0944 9.4210

JOB |

Energies

Energy Value Units
SCF Done: -1046.45640929 Eh
Zero-point correction 0.264048 Eh
Thermal correction to Energy 0.284026 Eh
Thermal correction to Enthalpy 0.284970 Eh
Thermal correction to Gibbs Free Energy 0.213830 Eh
Sum of electronic and zero-point Energies -1046.192361 Eh
Sum of electronic and thermal Energies -1046.172383 Eh
Sum of electronic and thermal Enthalpies -1046.171439 Eh
Sum of electronic and thermal Free Energies -1046.242579 Eh

Spin

S^2

S**2 before annihilation = 0.7649

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8807 -0.6973 -0.9401 6.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6123 -120.7228 -126.8633 -8.4333 -8.0944 9.4210

JOB |

Energies

Energy Value Units
SCF Done: -1047.62246914 Eh

Energy Value Units
HF -1047.6224691 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8884 -0.7225 -0.9918 6.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0630 -121.8155 -128.2422 -8.6651 -8.5685 9.5662

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