GENERAL INFO

Title: 000230941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3
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: -1003.77433380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7081 -1.6854 2.1468 6.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7946 -126.2853 -125.7707 -4.3825 -9.2018 2.6633

JOB |

Energies

Energy Value Units
SCF Done: -1003.77429435 Eh
Zero-point correction 0.297631 Eh
Thermal correction to Energy 0.318833 Eh
Thermal correction to Enthalpy 0.319777 Eh
Thermal correction to Gibbs Free Energy 0.244343 Eh
Sum of electronic and zero-point Energies -1003.476663 Eh
Sum of electronic and thermal Energies -1003.455462 Eh
Sum of electronic and thermal Enthalpies -1003.454517 Eh
Sum of electronic and thermal Free Energies -1003.529951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6072 2.3554 1.7485 6.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2699 -127.8261 -125.5386 -1.6460 9.3958 -2.3257

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