GENERAL INFO

Title: 000012290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 1
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: -323.085216535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3481 0.0002 0.0020 7.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6751 -33.6687 -43.6281 0.0001 0.0052 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -323.085216535 Eh
Zero-point correction 0.091642 Eh
Thermal correction to Energy 0.097087 Eh
Thermal correction to Enthalpy 0.098031 Eh
Thermal correction to Gibbs Free Energy 0.062529 Eh
Sum of electronic and zero-point Energies -322.993574 Eh
Sum of electronic and thermal Energies -322.988130 Eh
Sum of electronic and thermal Enthalpies -322.987186 Eh
Sum of electronic and thermal Free Energies -323.022688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3481 0.0000 -0.0005 7.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0791 -33.6687 -43.6281 0.0000 0.0057 0.0000

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