GENERAL INFO

Title: 000268091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O4
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: -1287.49525774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8260 4.9173 -3.4003 6.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7972 -163.6307 -154.2089 -27.5318 -28.2254 3.9318

JOB |

Energies

Energy Value Units
SCF Done: -1287.49517001 Eh
Zero-point correction 0.364793 Eh
Thermal correction to Energy 0.389374 Eh
Thermal correction to Enthalpy 0.390318 Eh
Thermal correction to Gibbs Free Energy 0.307576 Eh
Sum of electronic and zero-point Energies -1287.130377 Eh
Sum of electronic and thermal Energies -1287.105796 Eh
Sum of electronic and thermal Enthalpies -1287.104852 Eh
Sum of electronic and thermal Free Energies -1287.187594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6057 -5.5985 -2.3647 6.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2928 -166.8663 -155.2943 -23.4621 33.1705 -0.0279

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