GENERAL INFO

Title: 1_B_TS_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H13N2O6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1025.64246848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7637 10.7526 -5.7756 12.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7320 -135.3515 -142.4880 -19.5874 28.5112 -2.9645

JOB |

Energies

Energy Value Units
SCF Done: -1025.64246848 Eh
Zero-point correction 0.250367 Eh
Thermal correction to Energy 0.268358 Eh
Thermal correction to Enthalpy 0.269302 Eh
Thermal correction to Gibbs Free Energy 0.202664 Eh
Sum of electronic and zero-point Energies -1025.392102 Eh
Sum of electronic and thermal Energies -1025.374110 Eh
Sum of electronic and thermal Enthalpies -1025.373166 Eh
Sum of electronic and thermal Free Energies -1025.439805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7637 10.7526 -5.7756 12.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7320 -135.3515 -142.4880 -19.5874 28.5112 -2.9645

Report data Creative Commons License
This HTML file Creative Commons License