GENERAL INFO

Title: 000264006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O4
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: -1078.84393705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1916 -0.7570 -0.1318 3.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6226 -127.5119 -132.7246 0.5626 10.2276 -8.2497

JOB |

Energies

Energy Value Units
SCF Done: -1078.84389359 Eh
Zero-point correction 0.303915 Eh
Thermal correction to Energy 0.324557 Eh
Thermal correction to Enthalpy 0.325501 Eh
Thermal correction to Gibbs Free Energy 0.252279 Eh
Sum of electronic and zero-point Energies -1078.539979 Eh
Sum of electronic and thermal Energies -1078.519337 Eh
Sum of electronic and thermal Enthalpies -1078.518393 Eh
Sum of electronic and thermal Free Energies -1078.591614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1810 -0.8099 -0.0238 3.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9094 -129.7793 -130.3667 1.4729 10.1526 -8.8204

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