GENERAL INFO

Title: 000193261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 5
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: -570.778449213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3266 3.5244 0.9113 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8076 -56.9918 -61.0092 -1.6979 4.4344 1.5615

JOB |

Energies

Energy Value Units
SCF Done: -570.778444350 Eh
Zero-point correction 0.131784 Eh
Thermal correction to Energy 0.143048 Eh
Thermal correction to Enthalpy 0.143992 Eh
Thermal correction to Gibbs Free Energy 0.094332 Eh
Sum of electronic and zero-point Energies -570.646660 Eh
Sum of electronic and thermal Energies -570.635397 Eh
Sum of electronic and thermal Enthalpies -570.634453 Eh
Sum of electronic and thermal Free Energies -570.684112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3231 -1.8955 -3.1083 3.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6294 -60.6797 -57.5508 4.2704 -1.9090 2.1035

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