GENERAL INFO

Title: 000229859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NO4
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: -553.281196525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1980 1.5871 -3.3010 5.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7404 -60.1965 -61.8743 3.8423 -6.0835 -4.8254

JOB |

Energies

Energy Value Units
SCF Done: -553.281179963 Eh
Zero-point correction 0.191644 Eh
Thermal correction to Energy 0.203927 Eh
Thermal correction to Enthalpy 0.204871 Eh
Thermal correction to Gibbs Free Energy 0.153530 Eh
Sum of electronic and zero-point Energies -553.089536 Eh
Sum of electronic and thermal Energies -553.077253 Eh
Sum of electronic and thermal Enthalpies -553.076309 Eh
Sum of electronic and thermal Free Energies -553.127650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9845 3.7746 0.9564 5.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0465 -57.9717 -62.3781 7.1511 1.9471 5.0907

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