GENERAL INFO

Title: 000228596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142246
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: -1254.40061875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5235 3.5140 3.8192 9.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5457 -170.4572 -143.7208 17.0663 -23.0589 1.2940

JOB |

Energies

Energy Value Units
SCF Done: -1254.40052912 Eh
Zero-point correction 0.379399 Eh
Thermal correction to Energy 0.404110 Eh
Thermal correction to Enthalpy 0.405054 Eh
Thermal correction to Gibbs Free Energy 0.319962 Eh
Sum of electronic and zero-point Energies -1254.021130 Eh
Sum of electronic and thermal Energies -1253.996419 Eh
Sum of electronic and thermal Enthalpies -1253.995475 Eh
Sum of electronic and thermal Free Energies -1254.080567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7047 -3.8711 -2.9723 9.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3939 -170.7573 -144.0088 -11.7691 24.8291 6.6468

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