GENERAL INFO

Title: 000272927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O5
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: -1253.35442958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4539 0.0213 0.6744 6.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3986 -146.8556 -154.2807 -8.8359 -12.5357 -0.6886

JOB |

Energies

Energy Value Units
SCF Done: -1253.35445735 Eh
Zero-point correction 0.362194 Eh
Thermal correction to Energy 0.385388 Eh
Thermal correction to Enthalpy 0.386332 Eh
Thermal correction to Gibbs Free Energy 0.307339 Eh
Sum of electronic and zero-point Energies -1252.992263 Eh
Sum of electronic and thermal Energies -1252.969070 Eh
Sum of electronic and thermal Enthalpies -1252.968126 Eh
Sum of electronic and thermal Free Energies -1253.047119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4317 0.4108 0.7588 6.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9724 -148.8864 -151.7426 -13.3632 -6.2846 -3.1219

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