GENERAL INFO

Title: 000038048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -642.702862643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4338 4.7655 -0.2763 6.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5805 -74.9617 -73.9790 -5.1187 -4.3685 0.3974

JOB |

Energies

Energy Value Units
SCF Done: -642.702860900 Eh
Zero-point correction 0.129190 Eh
Thermal correction to Energy 0.140872 Eh
Thermal correction to Enthalpy 0.141816 Eh
Thermal correction to Gibbs Free Energy 0.090458 Eh
Sum of electronic and zero-point Energies -642.573671 Eh
Sum of electronic and thermal Energies -642.561989 Eh
Sum of electronic and thermal Enthalpies -642.561045 Eh
Sum of electronic and thermal Free Energies -642.612403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8132 5.1770 1.0508 6.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7550 -77.0892 -74.4449 6.6323 -2.8186 -1.0375

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