GENERAL INFO

Title: 000065399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6 O 4
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: -1132.94733162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1273 2.8014 -0.3089 4.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6168 -131.0267 -135.4436 -11.5539 -5.4334 6.1652

JOB |

Energies

Energy Value Units
SCF Done: -1132.94734005 Eh
Zero-point correction 0.298906 Eh
Thermal correction to Energy 0.318638 Eh
Thermal correction to Enthalpy 0.319582 Eh
Thermal correction to Gibbs Free Energy 0.250546 Eh
Sum of electronic and zero-point Energies -1132.648434 Eh
Sum of electronic and thermal Energies -1132.628702 Eh
Sum of electronic and thermal Enthalpies -1132.627758 Eh
Sum of electronic and thermal Free Energies -1132.696794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2159 2.6673 0.3031 4.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7740 -131.6447 -135.6850 12.0850 -4.9730 -6.2932

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