GENERAL INFO

Title: 000011312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 O 5
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: -715.651893998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7752 4.5681 -0.1066 4.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9173 -69.3881 -72.1935 2.3552 0.0334 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -715.651898507 Eh
Zero-point correction 0.104342 Eh
Thermal correction to Energy 0.113910 Eh
Thermal correction to Enthalpy 0.114854 Eh
Thermal correction to Gibbs Free Energy 0.068764 Eh
Sum of electronic and zero-point Energies -715.547557 Eh
Sum of electronic and thermal Energies -715.537989 Eh
Sum of electronic and thermal Enthalpies -715.537045 Eh
Sum of electronic and thermal Free Energies -715.583134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7158 4.5920 0.0033 4.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8410 -69.0518 -72.1906 -2.6326 0.0211 0.0588

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