GENERAL INFO

Title: 000108714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 3
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: -676.176424220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2444 -3.7735 -0.0009 3.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6977 -73.2104 -74.3279 -7.6490 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -676.176416360 Eh
Zero-point correction 0.134024 Eh
Thermal correction to Energy 0.144860 Eh
Thermal correction to Enthalpy 0.145804 Eh
Thermal correction to Gibbs Free Energy 0.097595 Eh
Sum of electronic and zero-point Energies -676.042392 Eh
Sum of electronic and thermal Energies -676.031556 Eh
Sum of electronic and thermal Enthalpies -676.030612 Eh
Sum of electronic and thermal Free Energies -676.078821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4669 -3.6925 0.0009 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7221 -74.5205 -74.3281 8.9058 -0.0004 -0.0005

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