GENERAL INFO

Title: /Transition_Structures 5-nitro-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328514
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H3NO6
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: -697.303434977 Eh

Spin

S^2

S**2 before annihilation = 0.0316

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4922 -1.3562 -3.8770 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3842 -62.8614 -65.7329 7.1305 0.5737 4.6749

JOB |

Energies

Energy Value Units
SCF Done: -697.303434977 Eh
Zero-point correction 0.089202 Eh
Thermal correction to Energy 0.099239 Eh
Thermal correction to Enthalpy 0.100183 Eh
Thermal correction to Gibbs Free Energy 0.052668 Eh
Sum of electronic and zero-point Energies -697.214233 Eh
Sum of electronic and thermal Energies -697.204196 Eh
Sum of electronic and thermal Enthalpies -697.203252 Eh
Sum of electronic and thermal Free Energies -697.250767 Eh

Spin

S^2

S**2 before annihilation = 0.0316

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4922 -1.3562 -3.8770 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3842 -62.8614 -65.7329 7.1305 0.5737 4.6749

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