GENERAL INFO

Title: 000252176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O3
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: -925.276196708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9381 -1.8114 1.2131 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8618 -115.0239 -111.9948 -1.6573 -9.1342 2.0580

JOB |

Energies

Energy Value Units
SCF Done: -925.276188489 Eh
Zero-point correction 0.242040 Eh
Thermal correction to Energy 0.260207 Eh
Thermal correction to Enthalpy 0.261151 Eh
Thermal correction to Gibbs Free Energy 0.193540 Eh
Sum of electronic and zero-point Energies -925.034149 Eh
Sum of electronic and thermal Energies -925.015981 Eh
Sum of electronic and thermal Enthalpies -925.015037 Eh
Sum of electronic and thermal Free Energies -925.082649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9138 1.8840 1.2404 7.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7748 -115.4870 -112.1789 -0.5602 9.1304 -1.9621

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