GENERAL INFO

Title: 000088052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 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: -624.898969516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7432 -1.8440 4.7949 5.1907

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5635 -73.5664 -63.6986 5.0580 -3.3059 5.9403

JOB |

Energies

Energy Value Units
SCF Done: -624.898974124 Eh
Zero-point correction 0.127848 Eh
Thermal correction to Energy 0.139344 Eh
Thermal correction to Enthalpy 0.140288 Eh
Thermal correction to Gibbs Free Energy 0.087920 Eh
Sum of electronic and zero-point Energies -624.771126 Eh
Sum of electronic and thermal Energies -624.759630 Eh
Sum of electronic and thermal Enthalpies -624.758686 Eh
Sum of electronic and thermal Free Energies -624.811054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3796 -1.8202 4.8463 5.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8110 -73.9988 -64.2985 3.4803 -2.5753 6.5870

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