GENERAL INFO

Title: 000002109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/411
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: -550.939356149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1682 2.0432 0.7619 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8642 -56.5729 -56.6216 -0.2683 -1.4659 -8.0840

JOB |

Energies

Energy Value Units
SCF Done: -550.939356423 Eh
Zero-point correction 0.145338 Eh
Thermal correction to Energy 0.156620 Eh
Thermal correction to Enthalpy 0.157564 Eh
Thermal correction to Gibbs Free Energy 0.108125 Eh
Sum of electronic and zero-point Energies -550.794019 Eh
Sum of electronic and thermal Energies -550.782736 Eh
Sum of electronic and thermal Enthalpies -550.781792 Eh
Sum of electronic and thermal Free Energies -550.831231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0348 -2.1437 0.6733 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6147 -56.8439 -56.8363 0.7417 2.4120 7.9646

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