GENERAL INFO

Title: 000191280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -552.094325110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2644 1.6257 -1.5722 2.5910

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6626 -57.2626 -57.8708 -4.0964 -6.8387 6.7257

JOB |

Energies

Energy Value Units
SCF Done: -552.094311684 Eh
Zero-point correction 0.168666 Eh
Thermal correction to Energy 0.180347 Eh
Thermal correction to Enthalpy 0.181291 Eh
Thermal correction to Gibbs Free Energy 0.130452 Eh
Sum of electronic and zero-point Energies -551.925646 Eh
Sum of electronic and thermal Energies -551.913965 Eh
Sum of electronic and thermal Enthalpies -551.913021 Eh
Sum of electronic and thermal Free Energies -551.963860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1727 1.4988 1.7578 2.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0295 -56.2236 -59.7518 4.9121 -6.6266 -6.3380

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