GENERAL INFO

Title: 000219739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3N3O4
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: -618.551063832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7611 -3.1019 -0.1866 5.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2431 -72.8559 -61.4633 4.5492 0.7194 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -618.551063953 Eh
Zero-point correction 0.084432 Eh
Thermal correction to Energy 0.093658 Eh
Thermal correction to Enthalpy 0.094603 Eh
Thermal correction to Gibbs Free Energy 0.048568 Eh
Sum of electronic and zero-point Energies -618.466632 Eh
Sum of electronic and thermal Energies -618.457406 Eh
Sum of electronic and thermal Enthalpies -618.456461 Eh
Sum of electronic and thermal Free Energies -618.502496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8221 3.0103 0.1035 5.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6397 -72.3944 -61.4251 -4.7124 -1.0513 -0.1001

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