GENERAL INFO

Title: 000275720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173457
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: -1101.96932959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2559 -3.1712 0.0509 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0920 -137.1302 -136.3041 -27.3873 -4.8282 -2.7268

JOB |

Energies

Energy Value Units
SCF Done: -1101.96935350 Eh
Zero-point correction 0.340461 Eh
Thermal correction to Energy 0.362944 Eh
Thermal correction to Enthalpy 0.363888 Eh
Thermal correction to Gibbs Free Energy 0.285501 Eh
Sum of electronic and zero-point Energies -1101.628893 Eh
Sum of electronic and thermal Energies -1101.606410 Eh
Sum of electronic and thermal Enthalpies -1101.605466 Eh
Sum of electronic and thermal Free Energies -1101.683852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0647 3.2993 -0.0028 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5252 -140.5093 -136.4176 -27.4391 4.8807 2.8788

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