GENERAL INFO

Title: 000287327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O4
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: -850.484330957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5806 -2.5394 0.1945 4.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2146 -97.1019 -98.5167 14.4547 -10.1968 3.4399

JOB |

Energies

Energy Value Units
SCF Done: -850.484337028 Eh
Zero-point correction 0.186378 Eh
Thermal correction to Energy 0.201002 Eh
Thermal correction to Enthalpy 0.201947 Eh
Thermal correction to Gibbs Free Energy 0.140476 Eh
Sum of electronic and zero-point Energies -850.297959 Eh
Sum of electronic and thermal Energies -850.283335 Eh
Sum of electronic and thermal Enthalpies -850.282390 Eh
Sum of electronic and thermal Free Energies -850.343861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5853 -2.5401 0.0138 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6515 -97.8732 -97.4786 -15.5360 -7.8071 -3.2255

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