GENERAL INFO

Title: 000226758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O5
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: -964.821422073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9449 2.4776 3.2574 6.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3898 -103.4720 -111.9193 -3.4929 8.3774 0.0795

JOB |

Energies

Energy Value Units
SCF Done: -964.821437815 Eh
Zero-point correction 0.212395 Eh
Thermal correction to Energy 0.231423 Eh
Thermal correction to Enthalpy 0.232367 Eh
Thermal correction to Gibbs Free Energy 0.161450 Eh
Sum of electronic and zero-point Energies -964.609043 Eh
Sum of electronic and thermal Energies -964.590015 Eh
Sum of electronic and thermal Enthalpies -964.589071 Eh
Sum of electronic and thermal Free Energies -964.659988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7662 2.9586 -3.1196 6.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0028 -103.7624 -112.0563 4.7177 8.0430 -0.1039

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