GENERAL INFO

Title: 000014518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9264
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: -550.811116234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2214 -3.7228 -4.3250 5.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8557 -61.9335 -60.3805 -2.0272 -3.1634 2.4090

JOB |

Energies

Energy Value Units
SCF Done: -550.811141273 Eh
Zero-point correction 0.147364 Eh
Thermal correction to Energy 0.156953 Eh
Thermal correction to Enthalpy 0.157897 Eh
Thermal correction to Gibbs Free Energy 0.112253 Eh
Sum of electronic and zero-point Energies -550.663777 Eh
Sum of electronic and thermal Energies -550.654188 Eh
Sum of electronic and thermal Enthalpies -550.653244 Eh
Sum of electronic and thermal Free Energies -550.698889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4574 -0.1256 5.6493 5.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1206 -63.7102 -58.7854 -0.0585 3.7873 -0.0882

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