GENERAL INFO

Title: 000099456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63469
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: -398.235798436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2809 -0.4476 -0.0003 4.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1596 -33.9858 -48.7563 6.7206 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -398.235796841 Eh
Zero-point correction 0.094577 Eh
Thermal correction to Energy 0.101373 Eh
Thermal correction to Enthalpy 0.102317 Eh
Thermal correction to Gibbs Free Energy 0.063749 Eh
Sum of electronic and zero-point Energies -398.141220 Eh
Sum of electronic and thermal Energies -398.134424 Eh
Sum of electronic and thermal Enthalpies -398.133480 Eh
Sum of electronic and thermal Free Energies -398.172047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2926 0.3150 0.0003 4.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0242 -34.4180 -48.7563 -7.4868 -0.0004 0.0002

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