GENERAL INFO

Title: 000283174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O6
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: -1054.71564560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 -10.6976 0.4290 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5432 -106.9267 -114.1867 16.6450 2.6551 0.7387

JOB |

Energies

Energy Value Units
SCF Done: -1054.71563699 Eh
Zero-point correction 0.185833 Eh
Thermal correction to Energy 0.203675 Eh
Thermal correction to Enthalpy 0.204619 Eh
Thermal correction to Gibbs Free Energy 0.139219 Eh
Sum of electronic and zero-point Energies -1054.529804 Eh
Sum of electronic and thermal Energies -1054.511962 Eh
Sum of electronic and thermal Enthalpies -1054.511018 Eh
Sum of electronic and thermal Free Energies -1054.576418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9283 10.5867 0.2854 10.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0580 -110.0037 -114.0471 19.1410 -2.1295 -0.7608

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