GENERAL INFO

Title: 000285712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO4
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: -549.752153989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0929 -3.5654 1.7919 6.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9971 -61.0412 -54.8450 2.9991 -4.8752 1.4233

JOB |

Energies

Energy Value Units
SCF Done: -549.752105388 Eh
Zero-point correction 0.125117 Eh
Thermal correction to Energy 0.134795 Eh
Thermal correction to Enthalpy 0.135739 Eh
Thermal correction to Gibbs Free Energy 0.088732 Eh
Sum of electronic and zero-point Energies -549.626989 Eh
Sum of electronic and thermal Energies -549.617311 Eh
Sum of electronic and thermal Enthalpies -549.616366 Eh
Sum of electronic and thermal Free Energies -549.663373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0815 3.4036 2.1108 6.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2567 -61.0348 -55.3200 2.8448 5.3686 -2.2485

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