GENERAL INFO

Title: 000005365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2757
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: -590.193656375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6151 1.2757 0.9242 1.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8903 -60.1753 -69.7108 -0.8155 -5.7817 -3.3255

JOB |

Energies

Energy Value Units
SCF Done: -590.193627210 Eh
Zero-point correction 0.174090 Eh
Thermal correction to Energy 0.186767 Eh
Thermal correction to Enthalpy 0.187711 Eh
Thermal correction to Gibbs Free Energy 0.133902 Eh
Sum of electronic and zero-point Energies -590.019538 Eh
Sum of electronic and thermal Energies -590.006861 Eh
Sum of electronic and thermal Enthalpies -590.005917 Eh
Sum of electronic and thermal Free Energies -590.059725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7066 1.1842 -0.9794 1.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4771 -59.8981 -70.5363 0.4857 -5.3966 3.0761

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