GENERAL INFO

Title: 000122679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 4
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: -566.979572286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3687 1.6991 -1.9421 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4485 -46.2563 -62.8962 11.4341 -1.5350 1.3251

JOB |

Energies

Energy Value Units
SCF Done: -566.979571761 Eh
Zero-point correction 0.135201 Eh
Thermal correction to Energy 0.146681 Eh
Thermal correction to Enthalpy 0.147626 Eh
Thermal correction to Gibbs Free Energy 0.095806 Eh
Sum of electronic and zero-point Energies -566.844371 Eh
Sum of electronic and thermal Energies -566.832890 Eh
Sum of electronic and thermal Enthalpies -566.831946 Eh
Sum of electronic and thermal Free Energies -566.883765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 -1.7302 -1.9188 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5243 -46.3017 -62.8402 11.3863 1.3095 -1.4702

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