GENERAL INFO

Title: 000234603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138076
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: -736.464459443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4929 -2.7672 0.2993 3.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5596 -93.9753 -83.4729 22.6073 2.2050 -9.3147

JOB |

Energies

Energy Value Units
SCF Done: -736.464423343 Eh
Zero-point correction 0.169342 Eh
Thermal correction to Energy 0.183476 Eh
Thermal correction to Enthalpy 0.184420 Eh
Thermal correction to Gibbs Free Energy 0.126409 Eh
Sum of electronic and zero-point Energies -736.295081 Eh
Sum of electronic and thermal Energies -736.280947 Eh
Sum of electronic and thermal Enthalpies -736.280003 Eh
Sum of electronic and thermal Free Energies -736.338015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6870 -2.8985 1.0504 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6095 -106.6596 -79.8969 8.7609 -3.6332 -3.7208

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