GENERAL INFO

Title: 000167527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -566.662745989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2359 -0.9901 -0.0021 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0449 -50.8683 -65.9415 11.2369 0.0027 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -566.662747472 Eh
Zero-point correction 0.120652 Eh
Thermal correction to Energy 0.129927 Eh
Thermal correction to Enthalpy 0.130872 Eh
Thermal correction to Gibbs Free Energy 0.086311 Eh
Sum of electronic and zero-point Energies -566.542095 Eh
Sum of electronic and thermal Energies -566.532820 Eh
Sum of electronic and thermal Enthalpies -566.531876 Eh
Sum of electronic and thermal Free Energies -566.576436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2273 1.0345 0.0023 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6280 -51.1032 -65.9415 -11.5008 -0.0054 0.0057

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