GENERAL INFO

Title: 000265944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N4O4
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: -1147.28049127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4542 2.5228 -2.6634 5.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4583 -144.7943 -163.4883 -10.5331 -19.9124 -11.7490

JOB |

Energies

Energy Value Units
SCF Done: -1147.28045777 Eh
Zero-point correction 0.482603 Eh
Thermal correction to Energy 0.511162 Eh
Thermal correction to Enthalpy 0.512106 Eh
Thermal correction to Gibbs Free Energy 0.416583 Eh
Sum of electronic and zero-point Energies -1146.797855 Eh
Sum of electronic and thermal Energies -1146.769296 Eh
Sum of electronic and thermal Enthalpies -1146.768352 Eh
Sum of electronic and thermal Free Energies -1146.863875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7130 0.0875 3.4045 5.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9707 -165.4758 -140.5770 23.1882 6.5895 -7.8730

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