GENERAL INFO

Title: 000267890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O3
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: -776.572759862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 -1.1537 -5.2683 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4945 -85.6490 -91.6979 4.7634 27.1034 -3.5405

JOB |

Energies

Energy Value Units
SCF Done: -776.572734097 Eh
Zero-point correction 0.203360 Eh
Thermal correction to Energy 0.218467 Eh
Thermal correction to Enthalpy 0.219411 Eh
Thermal correction to Gibbs Free Energy 0.157845 Eh
Sum of electronic and zero-point Energies -776.369374 Eh
Sum of electronic and thermal Energies -776.354268 Eh
Sum of electronic and thermal Enthalpies -776.353323 Eh
Sum of electronic and thermal Free Energies -776.414889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5100 0.4488 -5.3689 5.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0119 -84.7851 -92.4012 1.1754 -27.1476 2.1427

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