GENERAL INFO

Title: /TAD-BCB TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C14H13N3O4
Calculation type: Single point Structure
Method(s): thf nosymm m062x
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.25179028 Eh
Zero-point correction 0.260942 Eh
Thermal correction to Energy 0.278304 Eh
Thermal correction to Enthalpy 0.279248 Eh
Thermal correction to Gibbs Free Energy 0.214619 Eh
Sum of electronic and zero-point Energies -1004.990848 Eh
Sum of electronic and thermal Energies -1004.973486 Eh
Sum of electronic and thermal Enthalpies -1004.972542 Eh
Sum of electronic and thermal Free Energies -1005.037171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8553 4.4990 1.6317 6.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5781 -112.7410 -122.1367 -14.0910 -0.6587 1.1717

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