GENERAL INFO

Title: 000284251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O4
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: -774.345780959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2972 2.6109 3.1016 10.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6622 -85.5697 -85.7387 1.0574 4.1880 2.6501

JOB |

Energies

Energy Value Units
SCF Done: -774.345772797 Eh
Zero-point correction 0.173505 Eh
Thermal correction to Energy 0.187787 Eh
Thermal correction to Enthalpy 0.188731 Eh
Thermal correction to Gibbs Free Energy 0.130391 Eh
Sum of electronic and zero-point Energies -774.172268 Eh
Sum of electronic and thermal Energies -774.157986 Eh
Sum of electronic and thermal Enthalpies -774.157041 Eh
Sum of electronic and thermal Free Energies -774.215382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4130 3.7689 -0.2762 10.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0580 -82.7944 -88.0038 -3.8680 4.6626 -0.2570

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