GENERAL INFO

Title: 000083027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 5
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: -1311.10525983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4617 2.0225 2.4258 4.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7386 -176.2215 -163.0164 -17.9586 -7.3811 4.8562

JOB |

Energies

Energy Value Units
SCF Done: -1311.10512895 Eh
Zero-point correction 0.418917 Eh
Thermal correction to Energy 0.447609 Eh
Thermal correction to Enthalpy 0.448554 Eh
Thermal correction to Gibbs Free Energy 0.356119 Eh
Sum of electronic and zero-point Energies -1310.686212 Eh
Sum of electronic and thermal Energies -1310.657520 Eh
Sum of electronic and thermal Enthalpies -1310.656575 Eh
Sum of electronic and thermal Free Energies -1310.749010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0019 -3.1837 -2.7939 4.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3612 -185.0612 -163.9001 -1.1806 7.0851 -0.4724

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