GENERAL INFO

Title: /Transition_Structures 5-nitro-2-furaldehyde
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328351
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: -697.303407352 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4880 -1.3596 -3.8704 4.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4505 -62.8503 -65.6815 7.1332 0.5857 4.6335

JOB |

Energies

Energy Value Units
SCF Done: -697.303407352 Eh
Zero-point correction 0.089351 Eh
Thermal correction to Energy 0.099384 Eh
Thermal correction to Enthalpy 0.100328 Eh
Thermal correction to Gibbs Free Energy 0.052811 Eh
Sum of electronic and zero-point Energies -697.214056 Eh
Sum of electronic and thermal Energies -697.204023 Eh
Sum of electronic and thermal Enthalpies -697.203079 Eh
Sum of electronic and thermal Free Energies -697.250597 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4880 -1.3596 -3.8704 4.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4505 -62.8503 -65.6815 7.1332 0.5857 4.6335

Report data Creative Commons License
This HTML file Creative Commons License