GENERAL INFO

Title: 000146774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -774.248918870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2711 -2.9502 -0.5797 3.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8246 -88.0231 -84.0355 -24.0416 4.5080 5.4028

JOB |

Energies

Energy Value Units
SCF Done: -774.248931750 Eh
Zero-point correction 0.171088 Eh
Thermal correction to Energy 0.186185 Eh
Thermal correction to Enthalpy 0.187129 Eh
Thermal correction to Gibbs Free Energy 0.124719 Eh
Sum of electronic and zero-point Energies -774.077843 Eh
Sum of electronic and thermal Energies -774.062747 Eh
Sum of electronic and thermal Enthalpies -774.061802 Eh
Sum of electronic and thermal Free Energies -774.124212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3612 2.1126 2.0830 3.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5068 -86.5610 -82.4881 21.3452 10.3522 0.0639

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