GENERAL INFO

Title: 000241619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O4
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: -1101.94387388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5986 0.2224 -1.7506 9.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6888 -150.1281 -134.8640 -1.7812 3.4225 -3.2510

JOB |

Energies

Energy Value Units
SCF Done: -1101.94372254 Eh
Zero-point correction 0.341760 Eh
Thermal correction to Energy 0.362601 Eh
Thermal correction to Enthalpy 0.363545 Eh
Thermal correction to Gibbs Free Energy 0.290639 Eh
Sum of electronic and zero-point Energies -1101.601963 Eh
Sum of electronic and thermal Energies -1101.581122 Eh
Sum of electronic and thermal Enthalpies -1101.580177 Eh
Sum of electronic and thermal Free Energies -1101.653083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5936 0.5253 -1.7140 9.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0979 -149.5744 -135.4372 -2.6368 3.3172 -4.3997

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