GENERAL INFO

Title: 000268001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3
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: -813.403463199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2719 -1.1767 0.7517 2.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7829 -104.3292 -99.5715 -0.6036 1.3333 3.4024

JOB |

Energies

Energy Value Units
SCF Done: -813.403474873 Eh
Zero-point correction 0.185116 Eh
Thermal correction to Energy 0.200473 Eh
Thermal correction to Enthalpy 0.201417 Eh
Thermal correction to Gibbs Free Energy 0.139162 Eh
Sum of electronic and zero-point Energies -813.218359 Eh
Sum of electronic and thermal Energies -813.203002 Eh
Sum of electronic and thermal Enthalpies -813.202058 Eh
Sum of electronic and thermal Free Energies -813.264312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1188 1.6191 0.0077 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6640 -106.1006 -97.8608 -3.0362 -0.2175 -0.1040

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