GENERAL INFO

Title: 000167983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -736.450632584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7913 2.1259 2.1642 4.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2406 -85.6313 -81.2776 15.6652 -0.1823 5.3342

JOB |

Energies

Energy Value Units
SCF Done: -736.450611552 Eh
Zero-point correction 0.170467 Eh
Thermal correction to Energy 0.183788 Eh
Thermal correction to Enthalpy 0.184732 Eh
Thermal correction to Gibbs Free Energy 0.129699 Eh
Sum of electronic and zero-point Energies -736.280145 Eh
Sum of electronic and thermal Energies -736.266824 Eh
Sum of electronic and thermal Enthalpies -736.265880 Eh
Sum of electronic and thermal Free Energies -736.320912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9681 -1.7223 2.2054 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8565 -88.6904 -81.1163 13.8687 -0.7438 -4.9783

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