GENERAL INFO

Title: 000225221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O3
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: -872.400095586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6652 -0.5886 -0.1638 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4847 -109.2791 -104.8702 -3.6935 -0.0740 -0.1274

JOB |

Energies

Energy Value Units
SCF Done: -872.400106270 Eh
Zero-point correction 0.270366 Eh
Thermal correction to Energy 0.289330 Eh
Thermal correction to Enthalpy 0.290274 Eh
Thermal correction to Gibbs Free Energy 0.223038 Eh
Sum of electronic and zero-point Energies -872.129740 Eh
Sum of electronic and thermal Energies -872.110777 Eh
Sum of electronic and thermal Enthalpies -872.109832 Eh
Sum of electronic and thermal Free Energies -872.177068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6647 -0.6091 -0.0824 5.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3769 -109.2502 -104.8881 -3.5832 -0.1969 -0.3320

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