GENERAL INFO

Title: 000128535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 4
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: -1103.34881756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5835 -4.6986 3.9012 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1826 -127.5782 -133.9877 -5.4082 -16.3786 -7.1287

JOB |

Energies

Energy Value Units
SCF Done: -1103.34879525 Eh
Zero-point correction 0.363336 Eh
Thermal correction to Energy 0.388135 Eh
Thermal correction to Enthalpy 0.389080 Eh
Thermal correction to Gibbs Free Energy 0.304329 Eh
Sum of electronic and zero-point Energies -1102.985459 Eh
Sum of electronic and thermal Energies -1102.960660 Eh
Sum of electronic and thermal Enthalpies -1102.959716 Eh
Sum of electronic and thermal Free Energies -1103.044466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9422 -4.3074 4.0057 7.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0042 -129.6985 -133.5257 -6.9683 -15.4195 -7.9811

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