GENERAL INFO

Title: 000284834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N7O
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: -923.628329141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1150 -0.5652 -3.0320 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2479 -119.1866 -110.4700 2.5101 -12.4893 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -923.628314059 Eh
Zero-point correction 0.275533 Eh
Thermal correction to Energy 0.293797 Eh
Thermal correction to Enthalpy 0.294741 Eh
Thermal correction to Gibbs Free Energy 0.226503 Eh
Sum of electronic and zero-point Energies -923.352781 Eh
Sum of electronic and thermal Energies -923.334517 Eh
Sum of electronic and thermal Enthalpies -923.333573 Eh
Sum of electronic and thermal Free Energies -923.401811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3124 -2.8245 0.8138 3.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9830 -107.6760 -118.5949 -13.7697 -4.1946 0.6131

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