GENERAL INFO

Title: 000274747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25N5O4
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: -1197.83107069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7950 0.2966 0.0837 4.8049

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5848 -150.7644 -149.8930 -12.6439 -9.8653 -0.9069

JOB |

Energies

Energy Value Units
SCF Done: -1197.83103595 Eh
Zero-point correction 0.411049 Eh
Thermal correction to Energy 0.435401 Eh
Thermal correction to Enthalpy 0.436346 Eh
Thermal correction to Gibbs Free Energy 0.354044 Eh
Sum of electronic and zero-point Energies -1197.419987 Eh
Sum of electronic and thermal Energies -1197.395635 Eh
Sum of electronic and thermal Enthalpies -1197.394690 Eh
Sum of electronic and thermal Free Energies -1197.476992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7945 0.3001 0.1219 4.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8913 -150.8136 -149.9277 -12.7120 -8.0866 -0.9270

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