GENERAL INFO

Title: 000225170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2
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: -774.049162084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5209 1.6974 0.0246 6.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3347 -95.7689 -94.7792 -4.3140 0.3943 -1.1808

JOB |

Energies

Energy Value Units
SCF Done: -774.049158592 Eh
Zero-point correction 0.227968 Eh
Thermal correction to Energy 0.244293 Eh
Thermal correction to Enthalpy 0.245237 Eh
Thermal correction to Gibbs Free Energy 0.184072 Eh
Sum of electronic and zero-point Energies -773.821191 Eh
Sum of electronic and thermal Energies -773.804866 Eh
Sum of electronic and thermal Enthalpies -773.803922 Eh
Sum of electronic and thermal Free Energies -773.865087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4902 1.8093 -0.0888 6.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8514 -95.4986 -94.7378 -4.7449 0.6700 -1.2640

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