GENERAL INFO

Title: 000281821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O5
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: -1253.27465693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6036 0.3238 1.6440 2.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6745 -146.3137 -151.8891 -10.4673 7.2354 1.9952

JOB |

Energies

Energy Value Units
SCF Done: -1253.27456320 Eh
Zero-point correction 0.356186 Eh
Thermal correction to Energy 0.381325 Eh
Thermal correction to Enthalpy 0.382269 Eh
Thermal correction to Gibbs Free Energy 0.300756 Eh
Sum of electronic and zero-point Energies -1252.918378 Eh
Sum of electronic and thermal Energies -1252.893239 Eh
Sum of electronic and thermal Enthalpies -1252.892294 Eh
Sum of electronic and thermal Free Energies -1252.973807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 -0.5597 1.5223 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7187 -145.6374 -153.0428 -9.4834 -7.1107 -1.3246

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