GENERAL INFO

Title: 000000970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -530.337394596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 1.3730 -1.0109 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1877 -55.3558 -53.6105 -0.6456 -3.7561 4.4856

JOB |

Energies

Energy Value Units
SCF Done: -530.337400266 Eh
Zero-point correction 0.082229 Eh
Thermal correction to Energy 0.091383 Eh
Thermal correction to Enthalpy 0.092327 Eh
Thermal correction to Gibbs Free Energy 0.046106 Eh
Sum of electronic and zero-point Energies -530.255171 Eh
Sum of electronic and thermal Energies -530.246017 Eh
Sum of electronic and thermal Enthalpies -530.245073 Eh
Sum of electronic and thermal Free Energies -530.291295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3406 -1.0186 -1.0690 1.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2060 -53.6044 -54.4910 -5.8784 -1.9211 -3.8717

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