GENERAL INFO

Title: 000237657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144318
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: -590.193865828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8112 1.0700 0.9959 1.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2174 -61.4718 -65.7997 -1.8133 -3.7093 -2.1014

JOB |

Energies

Energy Value Units
SCF Done: -590.193861042 Eh
Zero-point correction 0.173867 Eh
Thermal correction to Energy 0.186480 Eh
Thermal correction to Enthalpy 0.187425 Eh
Thermal correction to Gibbs Free Energy 0.133897 Eh
Sum of electronic and zero-point Energies -590.019994 Eh
Sum of electronic and thermal Energies -590.007381 Eh
Sum of electronic and thermal Enthalpies -590.006437 Eh
Sum of electronic and thermal Free Energies -590.059964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 1.0305 -0.9566 1.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6434 -61.4515 -66.3092 1.7186 -3.6941 2.1819

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