GENERAL INFO

Title: 000097005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 3
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: -661.171996390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4695 -3.7327 0.7080 9.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1400 -76.7030 -72.7329 10.9560 -4.1124 0.5618

JOB |

Energies

Energy Value Units
SCF Done: -661.171974806 Eh
Zero-point correction 0.164888 Eh
Thermal correction to Energy 0.177015 Eh
Thermal correction to Enthalpy 0.177959 Eh
Thermal correction to Gibbs Free Energy 0.125072 Eh
Sum of electronic and zero-point Energies -661.007087 Eh
Sum of electronic and thermal Energies -660.994960 Eh
Sum of electronic and thermal Enthalpies -660.994016 Eh
Sum of electronic and thermal Free Energies -661.046903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4822 3.6281 -1.0261 9.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0572 -76.6523 -72.9591 -9.9412 5.3220 1.0311

Report data Creative Commons License
This HTML file Creative Commons License