GENERAL INFO

Title: 000147572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 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: -828.544909890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8589 4.1321 0.7074 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1302 -91.7991 -96.7736 -5.2964 1.2248 -0.6819

JOB |

Energies

Energy Value Units
SCF Done: -828.544910306 Eh
Zero-point correction 0.167512 Eh
Thermal correction to Energy 0.180816 Eh
Thermal correction to Enthalpy 0.181760 Eh
Thermal correction to Gibbs Free Energy 0.126458 Eh
Sum of electronic and zero-point Energies -828.377398 Eh
Sum of electronic and thermal Energies -828.364094 Eh
Sum of electronic and thermal Enthalpies -828.363150 Eh
Sum of electronic and thermal Free Energies -828.418452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8437 -4.1411 -0.6946 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0779 -91.9055 -96.7163 5.4598 -1.2459 -0.5960

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