GENERAL INFO

Title: /Reactant_Structures 2-methyl-furanhydrazide
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328507
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8N2O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -492.808951276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5327 5.9104 -2.9802 6.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8836 -55.1995 -58.2078 -14.5548 6.2884 2.8034

JOB |

Energies

Energy Value Units
SCF Done: -492.808951276 Eh
Zero-point correction 0.143919 Eh
Thermal correction to Energy 0.153596 Eh
Thermal correction to Enthalpy 0.154540 Eh
Thermal correction to Gibbs Free Energy 0.108659 Eh
Sum of electronic and zero-point Energies -492.665032 Eh
Sum of electronic and thermal Energies -492.655355 Eh
Sum of electronic and thermal Enthalpies -492.654411 Eh
Sum of electronic and thermal Free Energies -492.700292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5327 5.9104 -2.9802 6.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8836 -55.1995 -58.2078 -14.5548 6.2884 2.8034

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