GENERAL INFO

Title: 000254943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3
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: -566.705165205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5949 2.6359 -0.9077 4.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6867 -57.7037 -65.2265 0.7082 -2.2326 5.8425

JOB |

Energies

Energy Value Units
SCF Done: -566.705154087 Eh
Zero-point correction 0.118917 Eh
Thermal correction to Energy 0.129134 Eh
Thermal correction to Enthalpy 0.130078 Eh
Thermal correction to Gibbs Free Energy 0.081458 Eh
Sum of electronic and zero-point Energies -566.586237 Eh
Sum of electronic and thermal Energies -566.576020 Eh
Sum of electronic and thermal Enthalpies -566.575076 Eh
Sum of electronic and thermal Free Energies -566.623696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6747 2.3085 -1.3645 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2009 -56.4321 -66.5953 0.7683 -2.0278 4.6165

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