GENERAL INFO

Title: 000260906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O3
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: -770.650841272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8134 2.1706 -3.2586 7.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9891 -97.1965 -81.5927 1.3511 -24.7918 -0.6172

JOB |

Energies

Energy Value Units
SCF Done: -770.650829138 Eh
Zero-point correction 0.175548 Eh
Thermal correction to Energy 0.189865 Eh
Thermal correction to Enthalpy 0.190809 Eh
Thermal correction to Gibbs Free Energy 0.131369 Eh
Sum of electronic and zero-point Energies -770.475281 Eh
Sum of electronic and thermal Energies -770.460964 Eh
Sum of electronic and thermal Enthalpies -770.460020 Eh
Sum of electronic and thermal Free Energies -770.519460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8215 2.3464 -3.1200 7.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8582 -97.0469 -83.1007 1.3184 -24.8898 -1.3431

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