GENERAL INFO

Title: 000244989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4O5
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: -1215.27600899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 -4.3459 -2.2488 5.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2113 -140.4451 -145.2717 30.9269 8.2251 -1.8016

JOB |

Energies

Energy Value Units
SCF Done: -1215.27603109 Eh
Zero-point correction 0.351744 Eh
Thermal correction to Energy 0.376409 Eh
Thermal correction to Enthalpy 0.377353 Eh
Thermal correction to Gibbs Free Energy 0.296044 Eh
Sum of electronic and zero-point Energies -1214.924287 Eh
Sum of electronic and thermal Energies -1214.899622 Eh
Sum of electronic and thermal Enthalpies -1214.898678 Eh
Sum of electronic and thermal Free Energies -1214.979987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7652 4.3061 -2.1139 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0594 -143.9180 -145.7196 29.2807 -6.3323 3.4459

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