GENERAL INFO

Title: 000227768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O8
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: -1095.71045540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3983 0.7579 -1.6760 6.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5752 -132.6801 -116.7741 1.1217 -4.2928 -11.4063

JOB |

Energies

Energy Value Units
SCF Done: -1095.71046623 Eh
Zero-point correction 0.182992 Eh
Thermal correction to Energy 0.201922 Eh
Thermal correction to Enthalpy 0.202866 Eh
Thermal correction to Gibbs Free Energy 0.131479 Eh
Sum of electronic and zero-point Energies -1095.527474 Eh
Sum of electronic and thermal Energies -1095.508544 Eh
Sum of electronic and thermal Enthalpies -1095.507600 Eh
Sum of electronic and thermal Free Energies -1095.578987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4821 0.5835 -1.4022 6.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8066 -138.5964 -110.2907 0.8389 5.1144 -1.1136

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