GENERAL INFO

Title: 000211786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O4
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: -775.564792044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6306 6.9148 -1.8404 7.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0206 -87.6676 -89.5931 11.0432 -1.2769 -2.2117

JOB |

Energies

Energy Value Units
SCF Done: -775.564743945 Eh
Zero-point correction 0.194917 Eh
Thermal correction to Energy 0.210113 Eh
Thermal correction to Enthalpy 0.211057 Eh
Thermal correction to Gibbs Free Energy 0.149775 Eh
Sum of electronic and zero-point Energies -775.369827 Eh
Sum of electronic and thermal Energies -775.354631 Eh
Sum of electronic and thermal Enthalpies -775.353687 Eh
Sum of electronic and thermal Free Energies -775.414969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5315 -7.1940 -2.0052 7.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9905 -92.6460 -89.7655 11.4077 3.2069 1.2319

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