GENERAL INFO

Title: 000219827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O3
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: -753.313931775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3488 6.7698 0.0016 10.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6703 -82.0617 -88.8297 -16.4002 -0.0013 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -753.313928270 Eh
Zero-point correction 0.163145 Eh
Thermal correction to Energy 0.176923 Eh
Thermal correction to Enthalpy 0.177867 Eh
Thermal correction to Gibbs Free Energy 0.120554 Eh
Sum of electronic and zero-point Energies -753.150784 Eh
Sum of electronic and thermal Energies -753.137006 Eh
Sum of electronic and thermal Enthalpies -753.136061 Eh
Sum of electronic and thermal Free Energies -753.193374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4379 -6.6585 0.0003 10.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6142 -82.5643 -88.8297 15.8689 -0.0029 -0.0003

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