GENERAL INFO

Title: /TAD-BCB TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331001
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): thf
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1005.21550524 Eh

Spin

S^2

S**2 before annihilation = 1.0214

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6572 3.2290 -1.6134 5.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9556 -132.9788 -119.4811 0.9443 13.3352 -5.1835

JOB |

Energies

Energy Value Units
SCF Done: -1005.21550524 Eh
Zero-point correction 0.257802 Eh
Thermal correction to Energy 0.276128 Eh
Thermal correction to Enthalpy 0.277072 Eh
Thermal correction to Gibbs Free Energy 0.208186 Eh
Sum of electronic and zero-point Energies -1004.957703 Eh
Sum of electronic and thermal Energies -1004.939377 Eh
Sum of electronic and thermal Enthalpies -1004.938433 Eh
Sum of electronic and thermal Free Energies -1005.007319 Eh

Spin

S^2

S**2 before annihilation = 1.0214

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6572 3.2290 -1.6134 5.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9556 -132.9788 -119.4811 0.9443 13.3352 -5.1835

JOB |

Energies

Energy Value Units
SCF Done: -1005.21739269 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9373 3.1757 1.6100 6.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8522 -138.2386 -122.2256 9.3903 6.9971 -5.9311

JOB |

Energies

Energy Value Units
SCF Done: -1005.21739269 Eh
Zero-point correction 0.259210 Eh
Thermal correction to Energy 0.277029 Eh
Thermal correction to Enthalpy 0.277974 Eh
Thermal correction to Gibbs Free Energy 0.211275 Eh
Sum of electronic and zero-point Energies -1004.958182 Eh
Sum of electronic and thermal Energies -1004.940363 Eh
Sum of electronic and thermal Enthalpies -1004.939419 Eh
Sum of electronic and thermal Free Energies -1005.006118 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9373 3.1757 1.6100 6.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8522 -138.2386 -122.2256 9.3903 6.9971 -5.9311

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