GENERAL INFO

Title: 000023321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16140
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: -398.167655817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2874 0.0001 -1.8074 6.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5372 -38.2575 -46.8834 0.0002 6.1855 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -398.167654965 Eh
Zero-point correction 0.093217 Eh
Thermal correction to Energy 0.100129 Eh
Thermal correction to Enthalpy 0.101073 Eh
Thermal correction to Gibbs Free Energy 0.062160 Eh
Sum of electronic and zero-point Energies -398.074438 Eh
Sum of electronic and thermal Energies -398.067526 Eh
Sum of electronic and thermal Enthalpies -398.066582 Eh
Sum of electronic and thermal Free Energies -398.105495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3277 0.0000 1.6607 6.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0420 -38.2575 -47.2530 0.0000 6.1286 0.0000

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