GENERAL INFO

Title: 000093031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -717.011836942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 3.2737 0.0295 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1173 -72.2832 -64.9870 0.0443 -5.0244 -0.0593

JOB |

Energies

Energy Value Units
SCF Done: -717.011815885 Eh
Zero-point correction 0.138895 Eh
Thermal correction to Energy 0.152018 Eh
Thermal correction to Enthalpy 0.152962 Eh
Thermal correction to Gibbs Free Energy 0.097533 Eh
Sum of electronic and zero-point Energies -716.872921 Eh
Sum of electronic and thermal Energies -716.859798 Eh
Sum of electronic and thermal Enthalpies -716.858854 Eh
Sum of electronic and thermal Free Energies -716.914283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0021 -3.2738 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9556 -64.1486 -72.8104 -2.2720 -0.0009 0.0119

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