GENERAL INFO

Title: 000036066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24017
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: -566.643149263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1521 -0.9927 -0.0004 2.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3158 -57.4085 -62.9117 11.2548 -0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -566.643148142 Eh
Zero-point correction 0.119121 Eh
Thermal correction to Energy 0.129133 Eh
Thermal correction to Enthalpy 0.130077 Eh
Thermal correction to Gibbs Free Energy 0.082893 Eh
Sum of electronic and zero-point Energies -566.524027 Eh
Sum of electronic and thermal Energies -566.514015 Eh
Sum of electronic and thermal Enthalpies -566.513071 Eh
Sum of electronic and thermal Free Energies -566.560256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1707 0.9515 -0.0004 2.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9609 -57.9719 -62.9116 11.6779 0.0006 -0.0003

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