GENERAL INFO

Title: 000022363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 5 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: -922.630483689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8099 1.2992 0.7276 8.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3917 -123.2827 -117.4383 6.2847 9.2118 2.6813

JOB |

Energies

Energy Value Units
SCF Done: -922.630464798 Eh
Zero-point correction 0.190741 Eh
Thermal correction to Energy 0.209159 Eh
Thermal correction to Enthalpy 0.210103 Eh
Thermal correction to Gibbs Free Energy 0.141275 Eh
Sum of electronic and zero-point Energies -922.439724 Eh
Sum of electronic and thermal Energies -922.421306 Eh
Sum of electronic and thermal Enthalpies -922.420362 Eh
Sum of electronic and thermal Free Energies -922.489190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7821 -1.6156 -0.3048 8.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6556 -121.8450 -119.7736 8.3461 -6.5115 -2.8155

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