GENERAL INFO

Title: 000029047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 4 O 4
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: -828.329666314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9037 2.6095 0.6777 11.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0916 -97.5883 -92.2707 -8.6066 1.7866 -0.7489

JOB |

Energies

Energy Value Units
SCF Done: -828.329703011 Eh
Zero-point correction 0.165751 Eh
Thermal correction to Energy 0.180289 Eh
Thermal correction to Enthalpy 0.181233 Eh
Thermal correction to Gibbs Free Energy 0.123870 Eh
Sum of electronic and zero-point Energies -828.163952 Eh
Sum of electronic and thermal Energies -828.149414 Eh
Sum of electronic and thermal Enthalpies -828.148470 Eh
Sum of electronic and thermal Free Energies -828.205833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8805 -2.7849 -0.1026 11.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6664 -97.4795 -92.0120 8.3078 -1.9232 -0.2793

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