GENERAL INFO

Title: 000267522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165101
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: -590.098838329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8841 -1.7168 -1.6991 4.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5900 -64.9266 -68.4633 -1.1555 -0.9374 -0.9166

JOB |

Energies

Energy Value Units
SCF Done: -590.098836357 Eh
Zero-point correction 0.173246 Eh
Thermal correction to Energy 0.185231 Eh
Thermal correction to Enthalpy 0.186175 Eh
Thermal correction to Gibbs Free Energy 0.131771 Eh
Sum of electronic and zero-point Energies -589.925590 Eh
Sum of electronic and thermal Energies -589.913605 Eh
Sum of electronic and thermal Enthalpies -589.912661 Eh
Sum of electronic and thermal Free Energies -589.967065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9284 -0.0440 -2.3423 4.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2478 -65.7309 -67.8191 0.3565 -1.7903 1.3515

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