GENERAL INFO

Title: 000139948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 O 3
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: -416.841164073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 5.0309 -0.0004 5.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1785 -43.2442 -42.4676 0.0001 0.0000 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -416.841164074 Eh
Zero-point correction 0.057721 Eh
Thermal correction to Energy 0.064204 Eh
Thermal correction to Enthalpy 0.065148 Eh
Thermal correction to Gibbs Free Energy 0.026711 Eh
Sum of electronic and zero-point Energies -416.783443 Eh
Sum of electronic and thermal Energies -416.776960 Eh
Sum of electronic and thermal Enthalpies -416.776016 Eh
Sum of electronic and thermal Free Energies -416.814453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.0309 0.0004 5.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1785 -43.1588 -42.4676 -0.0001 0.0000 -0.0001

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