GENERAL INFO

Title: 000253155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158519
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: -566.739675601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0542 -1.5094 0.8573 2.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2072 -64.5437 -61.8489 1.0139 -0.0675 -2.5047

JOB |

Energies

Energy Value Units
SCF Done: -566.739676316 Eh
Zero-point correction 0.120483 Eh
Thermal correction to Energy 0.130222 Eh
Thermal correction to Enthalpy 0.131166 Eh
Thermal correction to Gibbs Free Energy 0.084197 Eh
Sum of electronic and zero-point Energies -566.619193 Eh
Sum of electronic and thermal Energies -566.609454 Eh
Sum of electronic and thermal Enthalpies -566.608510 Eh
Sum of electronic and thermal Free Energies -566.655480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2082 -1.2962 0.9924 2.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2037 -65.2253 -61.4200 -1.2825 0.6391 -2.0144

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