GENERAL INFO

Title: 000286571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N5O4
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: -1348.81478769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3304 -1.7498 -4.0214 4.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1715 -157.3008 -191.6772 -2.6681 15.7166 -6.5828

JOB |

Energies

Energy Value Units
SCF Done: -1348.81466146 Eh
Zero-point correction 0.410522 Eh
Thermal correction to Energy 0.436685 Eh
Thermal correction to Enthalpy 0.437629 Eh
Thermal correction to Gibbs Free Energy 0.350448 Eh
Sum of electronic and zero-point Energies -1348.404139 Eh
Sum of electronic and thermal Energies -1348.377976 Eh
Sum of electronic and thermal Enthalpies -1348.377032 Eh
Sum of electronic and thermal Free Energies -1348.464214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3252 2.3675 -3.6955 4.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4428 -160.1244 -188.4764 0.3906 -17.1066 11.9066

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