GENERAL INFO

Title: 000254302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O4
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: -752.446925440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7623 -0.3097 0.6736 2.8601

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6896 -79.3111 -82.7000 -4.9683 5.9657 2.4176

JOB |

Energies

Energy Value Units
SCF Done: -752.446970789 Eh
Zero-point correction 0.158529 Eh
Thermal correction to Energy 0.171864 Eh
Thermal correction to Enthalpy 0.172808 Eh
Thermal correction to Gibbs Free Energy 0.117818 Eh
Sum of electronic and zero-point Energies -752.288442 Eh
Sum of electronic and thermal Energies -752.275106 Eh
Sum of electronic and thermal Enthalpies -752.274162 Eh
Sum of electronic and thermal Free Energies -752.329153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6895 -0.0453 0.9725 2.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4723 -78.9126 -82.2216 -3.8359 -6.5458 -1.6340

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