GENERAL INFO

Title: 000251897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N5O6
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: -1500.43286955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6074 5.0178 -8.8195 11.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4310 -155.3691 -178.4067 -44.8558 12.3524 -15.7467

JOB |

Energies

Energy Value Units
SCF Done: -1500.43282301 Eh
Zero-point correction 0.440274 Eh
Thermal correction to Energy 0.471412 Eh
Thermal correction to Enthalpy 0.472356 Eh
Thermal correction to Gibbs Free Energy 0.371320 Eh
Sum of electronic and zero-point Energies -1499.992549 Eh
Sum of electronic and thermal Energies -1499.961411 Eh
Sum of electronic and thermal Enthalpies -1499.960467 Eh
Sum of electronic and thermal Free Energies -1500.061503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3397 9.6483 3.5027 11.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3213 -150.8344 -184.6479 40.4878 -20.1717 -6.6828

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