GENERAL INFO

Title: 000272039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O5
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: -1177.23565332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2860 -1.6205 4.4257 5.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7750 -132.4594 -135.3829 6.7198 -11.0559 -3.0697

JOB |

Energies

Energy Value Units
SCF Done: -1177.23576165 Eh
Zero-point correction 0.347859 Eh
Thermal correction to Energy 0.370610 Eh
Thermal correction to Enthalpy 0.371554 Eh
Thermal correction to Gibbs Free Energy 0.294879 Eh
Sum of electronic and zero-point Energies -1176.887903 Eh
Sum of electronic and thermal Energies -1176.865152 Eh
Sum of electronic and thermal Enthalpies -1176.864208 Eh
Sum of electronic and thermal Free Energies -1176.940883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9885 2.3795 4.2919 5.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5180 -132.4112 -137.0743 7.9602 10.0891 1.8122

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