GENERAL INFO

Title: 000267954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O3
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: -791.396063580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3578 -5.2888 0.0003 7.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0439 -91.9728 -92.5423 12.3085 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -791.396056433 Eh
Zero-point correction 0.170949 Eh
Thermal correction to Energy 0.184473 Eh
Thermal correction to Enthalpy 0.185417 Eh
Thermal correction to Gibbs Free Energy 0.129651 Eh
Sum of electronic and zero-point Energies -791.225108 Eh
Sum of electronic and thermal Energies -791.211583 Eh
Sum of electronic and thermal Enthalpies -791.210639 Eh
Sum of electronic and thermal Free Energies -791.266405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2540 5.3919 -0.0003 7.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3452 -91.7761 -92.5422 -12.3132 0.0008 0.0001

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