GENERAL INFO

Title: 000095493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -602.677425983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3468 -0.2156 -0.0033 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9731 -77.5052 -61.9144 6.7497 0.0058 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -602.677428355 Eh
Zero-point correction 0.097674 Eh
Thermal correction to Energy 0.106857 Eh
Thermal correction to Enthalpy 0.107801 Eh
Thermal correction to Gibbs Free Energy 0.062726 Eh
Sum of electronic and zero-point Energies -602.579755 Eh
Sum of electronic and thermal Energies -602.570571 Eh
Sum of electronic and thermal Enthalpies -602.569627 Eh
Sum of electronic and thermal Free Energies -602.614703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3441 0.2317 -0.0033 1.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9448 -77.6569 -61.9144 6.4490 -0.0058 0.0080

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