GENERAL INFO

Title: /26 26_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474449
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN4O4
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: -933.241268071 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7823 -0.4970 1.3102 4.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2430 -105.2846 -114.5821 2.2828 15.3450 2.3708

JOB |

Energies

Energy Value Units
SCF Done: -933.241268071 Eh
Zero-point correction 0.253332 Eh
Thermal correction to Energy 0.271788 Eh
Thermal correction to Enthalpy 0.272733 Eh
Thermal correction to Gibbs Free Energy 0.204111 Eh
Sum of electronic and zero-point Energies -932.987936 Eh
Sum of electronic and thermal Energies -932.969480 Eh
Sum of electronic and thermal Enthalpies -932.968535 Eh
Sum of electronic and thermal Free Energies -933.037157 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7823 -0.4970 1.3101 4.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2430 -105.2846 -114.5821 2.2828 15.3450 2.3708

JOB |

Energies

Energy Value Units
SCF Done: -934.279298914 Eh

Energy Value Units
HF -934.2792989 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6838 -0.4481 1.4991 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5945 -106.1688 -115.5889 2.3337 16.0100 3.1541

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