GENERAL INFO

Title: 000191519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115115
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: -590.190738863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8034 -1.8885 0.3177 2.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9724 -55.6056 -72.6206 -1.7790 -6.8385 -1.2290

JOB |

Energies

Energy Value Units
SCF Done: -590.190739942 Eh
Zero-point correction 0.174546 Eh
Thermal correction to Energy 0.187257 Eh
Thermal correction to Enthalpy 0.188201 Eh
Thermal correction to Gibbs Free Energy 0.133136 Eh
Sum of electronic and zero-point Energies -590.016194 Eh
Sum of electronic and thermal Energies -590.003483 Eh
Sum of electronic and thermal Enthalpies -590.002539 Eh
Sum of electronic and thermal Free Energies -590.057604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8735 1.8370 0.1872 2.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0976 -55.5613 -73.5021 -1.0623 6.0910 -0.6763

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