GENERAL INFO

Title: /Transition_Structures 2-methyl-furanhydrazide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328356
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8N2O4
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -642.907860190 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1659 -3.4787 -3.6802 7.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4400 -65.6460 -70.8977 9.0738 -4.8165 -0.1565

JOB |

Energies

Energy Value Units
SCF Done: -642.907860190 Eh
Zero-point correction 0.149855 Eh
Thermal correction to Energy 0.161360 Eh
Thermal correction to Enthalpy 0.162304 Eh
Thermal correction to Gibbs Free Energy 0.111774 Eh
Sum of electronic and zero-point Energies -642.758005 Eh
Sum of electronic and thermal Energies -642.746500 Eh
Sum of electronic and thermal Enthalpies -642.745556 Eh
Sum of electronic and thermal Free Energies -642.796087 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1659 -3.4787 -3.6802 7.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4400 -65.6460 -70.8977 9.0738 -4.8165 -0.1565

Report data Creative Commons License
This HTML file Creative Commons License