GENERAL INFO

Title: 000076834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 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: -603.496981674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3223 3.3115 0.0890 6.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7950 -70.5516 -67.7454 0.0073 0.1629 -0.3844

JOB |

Energies

Energy Value Units
SCF Done: -603.497000516 Eh
Zero-point correction 0.102631 Eh
Thermal correction to Energy 0.112437 Eh
Thermal correction to Enthalpy 0.113382 Eh
Thermal correction to Gibbs Free Energy 0.066187 Eh
Sum of electronic and zero-point Energies -603.394369 Eh
Sum of electronic and thermal Energies -603.384563 Eh
Sum of electronic and thermal Enthalpies -603.383619 Eh
Sum of electronic and thermal Free Energies -603.430814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4385 -3.1178 0.0032 6.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9849 -70.3982 -67.7147 -0.3187 0.0238 0.0216

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