GENERAL INFO

Title: 000025336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -755.223812819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 -4.6417 0.6529 4.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1441 -82.1216 -81.0082 7.9804 4.8735 -4.3049

JOB |

Energies

Energy Value Units
SCF Done: -755.223786195 Eh
Zero-point correction 0.147375 Eh
Thermal correction to Energy 0.161013 Eh
Thermal correction to Enthalpy 0.161957 Eh
Thermal correction to Gibbs Free Energy 0.103216 Eh
Sum of electronic and zero-point Energies -755.076411 Eh
Sum of electronic and thermal Energies -755.062773 Eh
Sum of electronic and thermal Enthalpies -755.061829 Eh
Sum of electronic and thermal Free Energies -755.120570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7209 -3.6590 -2.9416 4.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3468 -85.8357 -77.7724 -9.7718 0.2867 1.0783

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