GENERAL INFO

Title: 000249993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O5
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: -869.201542920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 1.7041 -0.1587 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6707 -81.9039 -96.0910 -9.0075 -2.9347 1.3875

JOB |

Energies

Energy Value Units
SCF Done: -869.201535873 Eh
Zero-point correction 0.152486 Eh
Thermal correction to Energy 0.166085 Eh
Thermal correction to Enthalpy 0.167029 Eh
Thermal correction to Gibbs Free Energy 0.110102 Eh
Sum of electronic and zero-point Energies -869.049050 Eh
Sum of electronic and thermal Energies -869.035451 Eh
Sum of electronic and thermal Enthalpies -869.034507 Eh
Sum of electronic and thermal Free Energies -869.091433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2549 -1.6853 0.2662 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2660 -81.1663 -96.1186 7.4732 0.7406 0.9828

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