GENERAL INFO

Title: 000225164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134838
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: -695.550954898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0049 -2.5395 0.1076 7.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1938 -85.8329 -82.3822 -1.6914 0.1525 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -695.550945060 Eh
Zero-point correction 0.173094 Eh
Thermal correction to Energy 0.186222 Eh
Thermal correction to Enthalpy 0.187166 Eh
Thermal correction to Gibbs Free Energy 0.134162 Eh
Sum of electronic and zero-point Energies -695.377851 Eh
Sum of electronic and thermal Energies -695.364723 Eh
Sum of electronic and thermal Enthalpies -695.363779 Eh
Sum of electronic and thermal Free Energies -695.416783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8901 -2.8383 0.0046 7.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8775 -85.6970 -82.3842 2.2450 0.0146 0.0511

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