GENERAL INFO

Title: 000077081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48282
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: -398.217458037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5558 -2.5443 -0.0001 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1917 -46.7644 -48.8348 7.0443 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -398.217457912 Eh
Zero-point correction 0.093767 Eh
Thermal correction to Energy 0.100487 Eh
Thermal correction to Enthalpy 0.101431 Eh
Thermal correction to Gibbs Free Energy 0.063190 Eh
Sum of electronic and zero-point Energies -398.123690 Eh
Sum of electronic and thermal Energies -398.116971 Eh
Sum of electronic and thermal Enthalpies -398.116027 Eh
Sum of electronic and thermal Free Energies -398.154268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4806 -2.5889 0.0001 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8260 -47.4579 -48.8348 -6.9279 0.0008 -0.0002

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