GENERAL INFO

Title: 000252097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O4
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: -828.553742227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8608 4.8583 -0.1144 10.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0759 -92.9016 -90.2711 19.2880 -0.5688 -0.0917

JOB |

Energies

Energy Value Units
SCF Done: -828.553736026 Eh
Zero-point correction 0.167991 Eh
Thermal correction to Energy 0.182901 Eh
Thermal correction to Enthalpy 0.183846 Eh
Thermal correction to Gibbs Free Energy 0.125353 Eh
Sum of electronic and zero-point Energies -828.385745 Eh
Sum of electronic and thermal Energies -828.370835 Eh
Sum of electronic and thermal Enthalpies -828.369890 Eh
Sum of electronic and thermal Free Energies -828.428383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9445 4.7039 -0.0043 10.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1384 -93.5210 -90.2765 -19.0353 -0.0148 -0.0026

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