GENERAL INFO

Title: 000134082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -590.183259358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2147 -1.6092 2.6292 5.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9179 -65.7618 -66.9706 -1.9877 2.3159 2.3347

JOB |

Energies

Energy Value Units
SCF Done: -590.183261740 Eh
Zero-point correction 0.173772 Eh
Thermal correction to Energy 0.186599 Eh
Thermal correction to Enthalpy 0.187543 Eh
Thermal correction to Gibbs Free Energy 0.131709 Eh
Sum of electronic and zero-point Energies -590.009490 Eh
Sum of electronic and thermal Energies -589.996663 Eh
Sum of electronic and thermal Enthalpies -589.995718 Eh
Sum of electronic and thermal Free Energies -590.051553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6837 -3.7003 0.0008 5.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9416 -70.3323 -63.9821 -3.0704 0.2489 0.1863

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