GENERAL INFO

Title: 000266767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5O4
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: -1157.36083578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3061 -2.7727 0.4968 4.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5019 -141.8002 -148.0245 -19.2402 -3.3456 10.5358

JOB |

Energies

Energy Value Units
SCF Done: -1157.36077281 Eh
Zero-point correction 0.359146 Eh
Thermal correction to Energy 0.382950 Eh
Thermal correction to Enthalpy 0.383895 Eh
Thermal correction to Gibbs Free Energy 0.302127 Eh
Sum of electronic and zero-point Energies -1157.001627 Eh
Sum of electronic and thermal Energies -1156.977822 Eh
Sum of electronic and thermal Enthalpies -1156.976878 Eh
Sum of electronic and thermal Free Energies -1157.058645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1364 -1.8540 2.3631 4.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4457 -155.5261 -135.2679 5.1462 -16.8511 3.0733

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