GENERAL INFO

Title: 000155424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96068
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: -566.645973155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3242 -1.1664 -0.0040 6.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5265 -46.3042 -66.0693 -4.5954 -0.0124 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -566.645983073 Eh
Zero-point correction 0.120097 Eh
Thermal correction to Energy 0.128542 Eh
Thermal correction to Enthalpy 0.129487 Eh
Thermal correction to Gibbs Free Energy 0.086913 Eh
Sum of electronic and zero-point Energies -566.525886 Eh
Sum of electronic and thermal Energies -566.517441 Eh
Sum of electronic and thermal Enthalpies -566.516496 Eh
Sum of electronic and thermal Free Energies -566.559070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2590 1.4775 0.0040 6.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2374 -46.8210 -66.0693 5.6410 0.0117 0.0051

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