GENERAL INFO

Title: 000225239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N8O4
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: -1397.08711066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 4.3036 -0.0229 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8313 -164.2886 -174.0845 0.0487 0.5300 -0.0255

JOB |

Energies

Energy Value Units
SCF Done: -1397.08705702 Eh
Zero-point correction 0.378308 Eh
Thermal correction to Energy 0.404682 Eh
Thermal correction to Enthalpy 0.405626 Eh
Thermal correction to Gibbs Free Energy 0.319305 Eh
Sum of electronic and zero-point Energies -1396.708749 Eh
Sum of electronic and thermal Energies -1396.682375 Eh
Sum of electronic and thermal Enthalpies -1396.681431 Eh
Sum of electronic and thermal Free Energies -1396.767752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 -0.0381 4.3035 4.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8167 -174.0982 -163.5899 0.9462 -0.0129 -0.0566

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