GENERAL INFO

Title: 000244867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148894
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: -566.761491734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 0.0000 0.0012 1.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1022 -72.1727 -60.5520 0.0000 0.0002 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -566.761491732 Eh
Zero-point correction 0.122359 Eh
Thermal correction to Energy 0.131426 Eh
Thermal correction to Enthalpy 0.132370 Eh
Thermal correction to Gibbs Free Energy 0.087931 Eh
Sum of electronic and zero-point Energies -566.639132 Eh
Sum of electronic and thermal Energies -566.630066 Eh
Sum of electronic and thermal Enthalpies -566.629121 Eh
Sum of electronic and thermal Free Energies -566.673561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3083 0.0000 0.0008 1.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1641 -72.1727 -60.5520 0.0000 0.0025 -0.0002

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