GENERAL INFO

Title: 000279632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O2
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: -695.454782639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0202 -0.1758 -0.0012 3.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2898 -81.9617 -82.3762 0.4633 0.0466 0.5109

JOB |

Energies

Energy Value Units
SCF Done: -695.454780320 Eh
Zero-point correction 0.171715 Eh
Thermal correction to Energy 0.185283 Eh
Thermal correction to Enthalpy 0.186228 Eh
Thermal correction to Gibbs Free Energy 0.129369 Eh
Sum of electronic and zero-point Energies -695.283065 Eh
Sum of electronic and thermal Energies -695.269497 Eh
Sum of electronic and thermal Enthalpies -695.268553 Eh
Sum of electronic and thermal Free Energies -695.325412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0242 0.0825 -0.0057 3.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6951 -81.8651 -82.4590 -0.6466 -0.1446 0.4640

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