GENERAL INFO

Title: 000228587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4
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: -829.625318667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0646 -3.8495 0.3486 8.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6078 -90.1510 -93.1581 -26.6239 4.6367 -0.6288

JOB |

Energies

Energy Value Units
SCF Done: -829.625318660 Eh
Zero-point correction 0.188283 Eh
Thermal correction to Energy 0.204377 Eh
Thermal correction to Enthalpy 0.205321 Eh
Thermal correction to Gibbs Free Energy 0.142200 Eh
Sum of electronic and zero-point Energies -829.437036 Eh
Sum of electronic and thermal Energies -829.420942 Eh
Sum of electronic and thermal Enthalpies -829.419998 Eh
Sum of electronic and thermal Free Energies -829.483119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1335 3.6979 -0.3877 8.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5768 -91.5979 -93.1517 26.0498 -4.9587 -0.5264

Report data Creative Commons License
This HTML file Creative Commons License