GENERAL INFO

Title: 000100353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81631
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: -1132.78590099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4390 0.6519 1.2990 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2107 -161.0853 -135.1686 21.3401 7.1021 -5.8183

JOB |

Energies

Energy Value Units
SCF Done: -1132.78587211 Eh
Zero-point correction 0.296303 Eh
Thermal correction to Energy 0.317329 Eh
Thermal correction to Enthalpy 0.318274 Eh
Thermal correction to Gibbs Free Energy 0.245730 Eh
Sum of electronic and zero-point Energies -1132.489569 Eh
Sum of electronic and thermal Energies -1132.468543 Eh
Sum of electronic and thermal Enthalpies -1132.467598 Eh
Sum of electronic and thermal Free Energies -1132.540142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4396 0.9429 -1.1039 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3959 -162.8737 -134.3117 -20.7753 0.8920 -4.2343

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