GENERAL INFO

Title: 000299026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O9
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: -1265.27769489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 1.4341 -2.2775 3.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2778 -150.9454 -125.9688 -0.2703 -3.0807 6.3393

JOB |

Energies

Energy Value Units
SCF Done: -1265.27762339 Eh
Zero-point correction 0.229062 Eh
Thermal correction to Energy 0.251702 Eh
Thermal correction to Enthalpy 0.252646 Eh
Thermal correction to Gibbs Free Energy 0.174254 Eh
Sum of electronic and zero-point Energies -1265.048561 Eh
Sum of electronic and thermal Energies -1265.025921 Eh
Sum of electronic and thermal Enthalpies -1265.024977 Eh
Sum of electronic and thermal Free Energies -1265.103370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0841 -1.1258 -0.4692 3.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2884 -147.2623 -131.3939 -3.9633 -6.1982 10.4205

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