GENERAL INFO

Title: /TAD-BCB IM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331004
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): thf nosymm
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -1005.27319380 Eh

Spin

S^2

S**2 before annihilation = 1.0203

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 2.9049 -1.7046 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5610 -131.4500 -120.3701 -0.1172 13.4172 -5.0818

JOB |

Energies

Energy Value Units
SCF Done: -1005.27319380 Eh
Zero-point correction 0.261059 Eh
Thermal correction to Energy 0.279361 Eh
Thermal correction to Enthalpy 0.280305 Eh
Thermal correction to Gibbs Free Energy 0.211740 Eh
Sum of electronic and zero-point Energies -1005.012134 Eh
Sum of electronic and thermal Energies -1004.993833 Eh
Sum of electronic and thermal Enthalpies -1004.992889 Eh
Sum of electronic and thermal Free Energies -1005.061453 Eh

Spin

S^2

S**2 before annihilation = 1.0203

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1878 2.9049 -1.7046 3.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5609 -131.4500 -120.3701 -0.1172 13.4172 -5.0818

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