GENERAL INFO

Title: 000084309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -398.197662397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9265 -2.7006 0.5444 5.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5105 -47.5301 -45.9964 -1.8677 0.2215 0.3494

JOB |

Energies

Energy Value Units
SCF Done: -398.197672897 Eh
Zero-point correction 0.090227 Eh
Thermal correction to Energy 0.098918 Eh
Thermal correction to Enthalpy 0.099862 Eh
Thermal correction to Gibbs Free Energy 0.055918 Eh
Sum of electronic and zero-point Energies -398.107446 Eh
Sum of electronic and thermal Energies -398.098755 Eh
Sum of electronic and thermal Enthalpies -398.097811 Eh
Sum of electronic and thermal Free Energies -398.141755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8806 -2.8356 0.0046 5.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3889 -47.5825 -45.9206 -1.1678 0.0232 -0.0193

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