GENERAL INFO

Title: 000065249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 4
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: -550.941258376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7289 -1.2641 -0.7194 2.2593

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3719 -51.3148 -64.2397 -1.5712 11.3734 0.1631

JOB |

Energies

Energy Value Units
SCF Done: -550.941245767 Eh
Zero-point correction 0.145608 Eh
Thermal correction to Energy 0.157221 Eh
Thermal correction to Enthalpy 0.158166 Eh
Thermal correction to Gibbs Free Energy 0.106987 Eh
Sum of electronic and zero-point Energies -550.795638 Eh
Sum of electronic and thermal Energies -550.784024 Eh
Sum of electronic and thermal Enthalpies -550.783080 Eh
Sum of electronic and thermal Free Energies -550.834259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7178 0.7736 1.2469 2.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1848 -54.2239 -62.8313 5.8152 -9.2535 5.5960

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