GENERAL INFO

Title: 000223764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N6O3
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: -1017.38759474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 -0.0071 -0.4485 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9729 -177.0930 -113.6034 0.0930 0.1350 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1017.38757275 Eh
Zero-point correction 0.239857 Eh
Thermal correction to Energy 0.260915 Eh
Thermal correction to Enthalpy 0.261859 Eh
Thermal correction to Gibbs Free Energy 0.184120 Eh
Sum of electronic and zero-point Energies -1017.147715 Eh
Sum of electronic and thermal Energies -1017.126658 Eh
Sum of electronic and thermal Enthalpies -1017.125714 Eh
Sum of electronic and thermal Free Energies -1017.203452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.0058 -0.4484 0.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1392 -176.9271 -113.6112 0.0350 0.0023 0.0046

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