GENERAL INFO

Title: 000245593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO4
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: -550.916205563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4053 2.9861 -1.6598 6.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9800 -57.1976 -55.4989 8.9135 -1.3758 -1.5285

JOB |

Energies

Energy Value Units
SCF Done: -550.916213034 Eh
Zero-point correction 0.148127 Eh
Thermal correction to Energy 0.158225 Eh
Thermal correction to Enthalpy 0.159169 Eh
Thermal correction to Gibbs Free Energy 0.112765 Eh
Sum of electronic and zero-point Energies -550.768086 Eh
Sum of electronic and thermal Energies -550.757988 Eh
Sum of electronic and thermal Enthalpies -550.757044 Eh
Sum of electronic and thermal Free Energies -550.803448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5615 -2.6522 1.7091 6.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9477 -58.1105 -55.3183 -9.3069 2.3701 -1.2150

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