GENERAL INFO

Title: 000272114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O6
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: -1437.81498504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8052 -2.2415 4.5954 14.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7251 -159.7927 -167.7708 29.3013 -4.1623 0.8467

JOB |

Energies

Energy Value Units
SCF Done: -1437.81493094 Eh
Zero-point correction 0.370415 Eh
Thermal correction to Energy 0.399347 Eh
Thermal correction to Enthalpy 0.400291 Eh
Thermal correction to Gibbs Free Energy 0.304588 Eh
Sum of electronic and zero-point Energies -1437.444516 Eh
Sum of electronic and thermal Energies -1437.415584 Eh
Sum of electronic and thermal Enthalpies -1437.414640 Eh
Sum of electronic and thermal Free Energies -1437.510343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9368 1.3670 -4.5429 14.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.8569 -157.8394 -169.6816 -24.6886 7.9715 -0.2178

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