GENERAL INFO

Title: 000236983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144851
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: -566.761161201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8897 -7.7699 -0.1731 7.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1231 -64.6670 -65.7228 -9.6156 -0.6515 0.2216

JOB |

Energies

Energy Value Units
SCF Done: -566.761161209 Eh
Zero-point correction 0.121190 Eh
Thermal correction to Energy 0.131125 Eh
Thermal correction to Enthalpy 0.132070 Eh
Thermal correction to Gibbs Free Energy 0.085794 Eh
Sum of electronic and zero-point Energies -566.639971 Eh
Sum of electronic and thermal Energies -566.630036 Eh
Sum of electronic and thermal Enthalpies -566.629092 Eh
Sum of electronic and thermal Free Energies -566.675367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8613 7.7786 0.0026 7.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1601 -65.4776 -65.7472 9.6070 0.0286 0.0245

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