GENERAL INFO

Title: 000268779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO4
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: -590.181076579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1828 -0.9461 -0.2114 0.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7260 -62.9868 -68.2779 1.9418 0.7006 -8.7285

JOB |

Energies

Energy Value Units
SCF Done: -590.181072153 Eh
Zero-point correction 0.173273 Eh
Thermal correction to Energy 0.186276 Eh
Thermal correction to Enthalpy 0.187220 Eh
Thermal correction to Gibbs Free Energy 0.131954 Eh
Sum of electronic and zero-point Energies -590.007799 Eh
Sum of electronic and thermal Energies -589.994796 Eh
Sum of electronic and thermal Enthalpies -589.993852 Eh
Sum of electronic and thermal Free Energies -590.049118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1806 -0.9625 0.1202 0.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7035 -69.2202 -61.9680 1.5800 -0.2572 -8.4943

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