GENERAL INFO

Title: 000110895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 5
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: -623.714666179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3469 -0.3133 0.5323 6.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9255 -74.9364 -60.3115 -2.1949 -3.9423 1.2607

JOB |

Energies

Energy Value Units
SCF Done: -623.714662720 Eh
Zero-point correction 0.106853 Eh
Thermal correction to Energy 0.116730 Eh
Thermal correction to Enthalpy 0.117674 Eh
Thermal correction to Gibbs Free Energy 0.070287 Eh
Sum of electronic and zero-point Energies -623.607810 Eh
Sum of electronic and thermal Energies -623.597932 Eh
Sum of electronic and thermal Enthalpies -623.596988 Eh
Sum of electronic and thermal Free Energies -623.644376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3287 -0.3753 0.6868 6.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4655 -75.0116 -60.4236 -1.8864 -4.1123 0.6434

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