GENERAL INFO

Title: /model_system TS1_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315503
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C5H6N2O2
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -454.024971717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3159 3.0062 -0.3788 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5431 -54.9170 -49.0446 -1.5358 0.2779 1.3486

JOB |

Energies

Energy Value Units
SCF Done: -454.024971717 Eh
Zero-point correction 0.109942 Eh
Thermal correction to Energy 0.118802 Eh
Thermal correction to Enthalpy 0.119746 Eh
Thermal correction to Gibbs Free Energy 0.075572 Eh
Sum of electronic and zero-point Energies -453.915030 Eh
Sum of electronic and thermal Energies -453.906170 Eh
Sum of electronic and thermal Enthalpies -453.905226 Eh
Sum of electronic and thermal Free Energies -453.949400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3159 3.0062 -0.3788 3.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5431 -54.9170 -49.0446 -1.5358 0.2779 1.3486

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