GENERAL INFO

Title: 000191472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 4 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -941.784551997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8413 -5.3557 0.6901 8.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8772 -102.9128 -105.8595 -17.5189 2.0051 -0.4199

JOB |

Energies

Energy Value Units
SCF Done: -941.784561099 Eh
Zero-point correction 0.171308 Eh
Thermal correction to Energy 0.187812 Eh
Thermal correction to Enthalpy 0.188756 Eh
Thermal correction to Gibbs Free Energy 0.125260 Eh
Sum of electronic and zero-point Energies -941.613253 Eh
Sum of electronic and thermal Energies -941.596749 Eh
Sum of electronic and thermal Enthalpies -941.595805 Eh
Sum of electronic and thermal Free Energies -941.659301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6132 -5.5848 0.0284 8.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.6496 -102.2964 -105.9187 18.2481 -0.0705 -0.1036

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