GENERAL INFO

Title: 000012473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12744
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: -398.254797507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7711 -2.9637 0.0000 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8204 -41.9475 -49.0381 -5.0375 -0.0011 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -398.254807477 Eh
Zero-point correction 0.095321 Eh
Thermal correction to Energy 0.101977 Eh
Thermal correction to Enthalpy 0.102921 Eh
Thermal correction to Gibbs Free Energy 0.064284 Eh
Sum of electronic and zero-point Energies -398.159487 Eh
Sum of electronic and thermal Energies -398.152831 Eh
Sum of electronic and thermal Enthalpies -398.151887 Eh
Sum of electronic and thermal Free Energies -398.190524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6878 -3.0120 0.0000 3.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2907 -42.4798 -49.0382 -4.8463 -0.0008 -0.0003

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