GENERAL INFO

Title: 000069135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 3 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: -618.600142055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9635 3.7248 -0.0012 5.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0234 -59.1217 -60.3733 -0.2685 -0.0022 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -618.600143245 Eh
Zero-point correction 0.085658 Eh
Thermal correction to Energy 0.093714 Eh
Thermal correction to Enthalpy 0.094658 Eh
Thermal correction to Gibbs Free Energy 0.052133 Eh
Sum of electronic and zero-point Energies -618.514485 Eh
Sum of electronic and thermal Energies -618.506429 Eh
Sum of electronic and thermal Enthalpies -618.505485 Eh
Sum of electronic and thermal Free Energies -618.548010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9013 -3.7899 0.0012 5.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9443 -59.2175 -60.3733 -0.1714 0.0022 -0.0040

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