GENERAL INFO

Title: 000237816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144214
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: -1054.75461427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5149 -7.6429 0.7438 9.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3922 -135.8384 -109.9545 -31.9625 1.5128 -0.3526

JOB |

Energies

Energy Value Units
SCF Done: -1054.75462963 Eh
Zero-point correction 0.186410 Eh
Thermal correction to Energy 0.202988 Eh
Thermal correction to Enthalpy 0.203932 Eh
Thermal correction to Gibbs Free Energy 0.139350 Eh
Sum of electronic and zero-point Energies -1054.568220 Eh
Sum of electronic and thermal Energies -1054.551642 Eh
Sum of electronic and thermal Enthalpies -1054.550697 Eh
Sum of electronic and thermal Free Energies -1054.615280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4837 -7.7012 0.0567 9.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8757 -135.3227 -110.1031 -31.9634 0.2721 0.0135

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