GENERAL INFO

Title: 000260484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O6
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: -1116.32094275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9415 2.5918 -1.2472 3.4703

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4917 -125.8391 -129.5872 -7.4213 -23.0357 3.2022

JOB |

Energies

Energy Value Units
SCF Done: -1116.32096916 Eh
Zero-point correction 0.236671 Eh
Thermal correction to Energy 0.255309 Eh
Thermal correction to Enthalpy 0.256253 Eh
Thermal correction to Gibbs Free Energy 0.187957 Eh
Sum of electronic and zero-point Energies -1116.084298 Eh
Sum of electronic and thermal Energies -1116.065660 Eh
Sum of electronic and thermal Enthalpies -1116.064716 Eh
Sum of electronic and thermal Free Energies -1116.133013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 0.0801 -2.7829 3.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6324 -126.5967 -129.6153 -24.0738 3.4646 4.4013

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