GENERAL INFO

Title: 000244525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O4
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: -736.410394136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -1.6265 -0.3173 1.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3238 -78.3752 -84.8672 -1.2929 8.2470 1.3429

JOB |

Energies

Energy Value Units
SCF Done: -736.410380156 Eh
Zero-point correction 0.167856 Eh
Thermal correction to Energy 0.181933 Eh
Thermal correction to Enthalpy 0.182877 Eh
Thermal correction to Gibbs Free Energy 0.124930 Eh
Sum of electronic and zero-point Energies -736.242524 Eh
Sum of electronic and thermal Energies -736.228447 Eh
Sum of electronic and thermal Enthalpies -736.227503 Eh
Sum of electronic and thermal Free Energies -736.285451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -0.9459 1.3659 1.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3848 -83.8813 -81.3584 6.1609 4.5547 -3.2619

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