GENERAL INFO

Title: 000284181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O7
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: -1053.73329315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8632 1.1095 -1.9765 7.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5868 -132.7232 -111.3688 3.7806 -14.4412 -4.4294

JOB |

Energies

Energy Value Units
SCF Done: -1053.73331997 Eh
Zero-point correction 0.178720 Eh
Thermal correction to Energy 0.196041 Eh
Thermal correction to Enthalpy 0.196985 Eh
Thermal correction to Gibbs Free Energy 0.132204 Eh
Sum of electronic and zero-point Energies -1053.554600 Eh
Sum of electronic and thermal Energies -1053.537279 Eh
Sum of electronic and thermal Enthalpies -1053.536335 Eh
Sum of electronic and thermal Free Energies -1053.601116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6336 -0.3116 -2.8531 7.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1801 -133.6063 -106.4458 -0.2403 15.7003 -0.4426

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