GENERAL INFO

Title: 000250716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O3
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: -715.304440772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5043 -2.1724 0.3774 8.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9841 -82.9258 -77.9249 -15.7799 -0.9515 -0.8633

JOB |

Energies

Energy Value Units
SCF Done: -715.304473943 Eh
Zero-point correction 0.158051 Eh
Thermal correction to Energy 0.170943 Eh
Thermal correction to Enthalpy 0.171887 Eh
Thermal correction to Gibbs Free Energy 0.118557 Eh
Sum of electronic and zero-point Energies -715.146423 Eh
Sum of electronic and thermal Energies -715.133531 Eh
Sum of electronic and thermal Enthalpies -715.132587 Eh
Sum of electronic and thermal Free Energies -715.185917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6303 -1.5438 -0.5637 8.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5840 -85.3778 -77.9148 16.6910 -0.8246 0.8294

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