GENERAL INFO

Title: 000281836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O5
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: -1254.50807188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8004 -1.7025 1.7304 3.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2378 -142.4743 -163.6810 -15.4605 3.2653 6.5317

JOB |

Energies

Energy Value Units
SCF Done: -1254.50809107 Eh
Zero-point correction 0.379141 Eh
Thermal correction to Energy 0.405658 Eh
Thermal correction to Enthalpy 0.406603 Eh
Thermal correction to Gibbs Free Energy 0.322354 Eh
Sum of electronic and zero-point Energies -1254.128950 Eh
Sum of electronic and thermal Energies -1254.102433 Eh
Sum of electronic and thermal Enthalpies -1254.101488 Eh
Sum of electronic and thermal Free Energies -1254.185737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7384 -1.7134 -1.8164 3.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1129 -142.9936 -164.3166 13.7761 4.9542 -4.6912

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