GENERAL INFO

Title: 000221599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O5
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: -849.469027839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5050 -0.5891 -0.0003 7.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0690 -93.9658 -91.1314 -21.0693 -0.0067 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -849.469025578 Eh
Zero-point correction 0.175542 Eh
Thermal correction to Energy 0.190370 Eh
Thermal correction to Enthalpy 0.191314 Eh
Thermal correction to Gibbs Free Energy 0.131574 Eh
Sum of electronic and zero-point Energies -849.293484 Eh
Sum of electronic and thermal Energies -849.278655 Eh
Sum of electronic and thermal Enthalpies -849.277711 Eh
Sum of electronic and thermal Free Energies -849.337451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5112 -0.5042 0.0008 7.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6504 -94.4827 -91.1314 20.8302 0.0027 0.0015

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