GENERAL INFO

Title: 000142627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -680.828711924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3253 -0.9277 0.0246 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8745 -89.0282 -80.9114 -15.8004 -3.8080 0.0686

JOB |

Energies

Energy Value Units
SCF Done: -680.828714063 Eh
Zero-point correction 0.136840 Eh
Thermal correction to Energy 0.148152 Eh
Thermal correction to Enthalpy 0.149096 Eh
Thermal correction to Gibbs Free Energy 0.098066 Eh
Sum of electronic and zero-point Energies -680.691874 Eh
Sum of electronic and thermal Energies -680.680562 Eh
Sum of electronic and thermal Enthalpies -680.679618 Eh
Sum of electronic and thermal Free Energies -680.730648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3220 0.9367 -0.0071 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1535 -89.0424 -81.2240 15.7885 -0.1081 0.0649

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