GENERAL INFO

Title: 000084149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55042
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: -676.081204332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7916 2.4601 0.2039 3.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3431 -84.2226 -74.5134 9.4149 0.6630 -0.8145

JOB |

Energies

Energy Value Units
SCF Done: -676.081186661 Eh
Zero-point correction 0.131525 Eh
Thermal correction to Energy 0.142518 Eh
Thermal correction to Enthalpy 0.143462 Eh
Thermal correction to Gibbs Free Energy 0.094815 Eh
Sum of electronic and zero-point Energies -675.949661 Eh
Sum of electronic and thermal Energies -675.938669 Eh
Sum of electronic and thermal Enthalpies -675.937725 Eh
Sum of electronic and thermal Free Energies -675.986372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9224 -2.3681 -0.0054 3.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2700 -85.2419 -74.4441 -8.3812 0.0243 -0.0158

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