GENERAL INFO

Title: 000014271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9440
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: -398.152279257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0466 -0.9884 0.0000 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2083 -43.7416 -49.1280 -3.0537 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -398.152279257 Eh
Zero-point correction 0.092593 Eh
Thermal correction to Energy 0.099691 Eh
Thermal correction to Enthalpy 0.100635 Eh
Thermal correction to Gibbs Free Energy 0.060998 Eh
Sum of electronic and zero-point Energies -398.059686 Eh
Sum of electronic and thermal Energies -398.052589 Eh
Sum of electronic and thermal Enthalpies -398.051644 Eh
Sum of electronic and thermal Free Energies -398.091282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 0.9932 0.0000 1.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9696 -43.7465 -49.1280 2.8968 -0.0007 -0.0004

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