GENERAL INFO

Title: 000219557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O4
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: -1103.13359789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5392 -2.4245 -0.1080 9.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7556 -146.0471 -138.9312 0.1430 -3.2134 -6.3446

JOB |

Energies

Energy Value Units
SCF Done: -1103.13357879 Eh
Zero-point correction 0.360503 Eh
Thermal correction to Energy 0.384634 Eh
Thermal correction to Enthalpy 0.385578 Eh
Thermal correction to Gibbs Free Energy 0.304602 Eh
Sum of electronic and zero-point Energies -1102.773076 Eh
Sum of electronic and thermal Energies -1102.748945 Eh
Sum of electronic and thermal Enthalpies -1102.748001 Eh
Sum of electronic and thermal Free Energies -1102.828976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6797 -1.6006 -0.7935 9.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7609 -147.2479 -137.4821 -2.2835 -0.0058 -5.5785

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