GENERAL INFO

Title: 000020441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14858
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: -550.915709280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0466 -1.3561 2.2231 2.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3528 -57.2376 -63.4409 -0.2890 -2.1724 0.0684

JOB |

Energies

Energy Value Units
SCF Done: -550.915724626 Eh
Zero-point correction 0.145027 Eh
Thermal correction to Energy 0.156121 Eh
Thermal correction to Enthalpy 0.157065 Eh
Thermal correction to Gibbs Free Energy 0.106770 Eh
Sum of electronic and zero-point Energies -550.770697 Eh
Sum of electronic and thermal Energies -550.759604 Eh
Sum of electronic and thermal Enthalpies -550.758660 Eh
Sum of electronic and thermal Free Energies -550.808954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2559 0.7507 2.3950 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6835 -57.5790 -63.0593 -1.0946 3.2704 1.3264

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