GENERAL INFO

Title: 000121275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92540
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: -642.676467716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9770 0.4408 1.1651 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5908 -68.8134 -73.9516 -9.1282 1.5691 2.1076

JOB |

Energies

Energy Value Units
SCF Done: -642.676495716 Eh
Zero-point correction 0.129046 Eh
Thermal correction to Energy 0.140750 Eh
Thermal correction to Enthalpy 0.141694 Eh
Thermal correction to Gibbs Free Energy 0.090233 Eh
Sum of electronic and zero-point Energies -642.547449 Eh
Sum of electronic and thermal Energies -642.535746 Eh
Sum of electronic and thermal Enthalpies -642.534801 Eh
Sum of electronic and thermal Free Energies -642.586263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1242 -0.0389 0.8079 3.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4594 -72.1106 -74.0383 -12.9588 -2.3254 0.7730

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