GENERAL INFO

Title: 000137942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 6
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: -756.259346539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 1.3061 -0.0005 1.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9844 -82.1143 -71.1909 0.0150 0.0232 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -756.259346548 Eh
Zero-point correction 0.168767 Eh
Thermal correction to Energy 0.183134 Eh
Thermal correction to Enthalpy 0.184079 Eh
Thermal correction to Gibbs Free Energy 0.124163 Eh
Sum of electronic and zero-point Energies -756.090579 Eh
Sum of electronic and thermal Energies -756.076212 Eh
Sum of electronic and thermal Enthalpies -756.075268 Eh
Sum of electronic and thermal Free Energies -756.135183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 1.3061 0.0005 1.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9843 -82.0566 -71.1909 0.0011 0.0259 -0.0005

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