GENERAL INFO

Title: 000094455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61744
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: -566.740504215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5135 -7.2284 -0.0072 8.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9705 -63.6791 -62.6876 3.9561 0.0122 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -566.740503871 Eh
Zero-point correction 0.119689 Eh
Thermal correction to Energy 0.129794 Eh
Thermal correction to Enthalpy 0.130738 Eh
Thermal correction to Gibbs Free Energy 0.083238 Eh
Sum of electronic and zero-point Energies -566.620815 Eh
Sum of electronic and thermal Energies -566.610710 Eh
Sum of electronic and thermal Enthalpies -566.609766 Eh
Sum of electronic and thermal Free Energies -566.657266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6055 7.1702 0.0038 8.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4532 -64.5854 -62.6876 -4.4954 -0.0093 0.0145

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