GENERAL INFO

Title: 000018291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15600
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: -398.185928644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 -3.3873 1.8929 4.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1798 -45.2249 -49.7523 -7.4558 -2.7974 4.1610

JOB |

Energies

Energy Value Units
SCF Done: -398.185937501 Eh
Zero-point correction 0.089681 Eh
Thermal correction to Energy 0.098391 Eh
Thermal correction to Enthalpy 0.099335 Eh
Thermal correction to Gibbs Free Energy 0.055146 Eh
Sum of electronic and zero-point Energies -398.096257 Eh
Sum of electronic and thermal Energies -398.087547 Eh
Sum of electronic and thermal Enthalpies -398.086603 Eh
Sum of electronic and thermal Free Energies -398.130791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0263 4.1526 -0.7053 4.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5297 -49.6813 -48.5806 6.3759 4.2460 2.8161

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