GENERAL INFO

Title: 000286006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N6O4
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: -1132.99538124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0032 -0.7093 1.3676 4.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6846 -135.6996 -130.8628 -3.4389 -6.1486 -10.2616

JOB |

Energies

Energy Value Units
SCF Done: -1132.99532739 Eh
Zero-point correction 0.299153 Eh
Thermal correction to Energy 0.318658 Eh
Thermal correction to Enthalpy 0.319602 Eh
Thermal correction to Gibbs Free Energy 0.251441 Eh
Sum of electronic and zero-point Energies -1132.696174 Eh
Sum of electronic and thermal Energies -1132.676669 Eh
Sum of electronic and thermal Enthalpies -1132.675725 Eh
Sum of electronic and thermal Free Energies -1132.743886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6556 1.6222 -1.5504 4.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9771 -137.7073 -128.9754 -2.9610 3.0243 -10.8014

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