GENERAL INFO

Title: 000272917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7O7
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: -1684.81684410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4143 1.9344 1.3167 3.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4737 -181.2467 -204.6962 -11.3173 -20.8975 6.6531

JOB |

Energies

Energy Value Units
SCF Done: -1684.81679937 Eh
Zero-point correction 0.453950 Eh
Thermal correction to Energy 0.488014 Eh
Thermal correction to Enthalpy 0.488958 Eh
Thermal correction to Gibbs Free Energy 0.382996 Eh
Sum of electronic and zero-point Energies -1684.362850 Eh
Sum of electronic and thermal Energies -1684.328785 Eh
Sum of electronic and thermal Enthalpies -1684.327841 Eh
Sum of electronic and thermal Free Energies -1684.433803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 -0.2135 1.0470 3.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0123 -185.3545 -197.7356 -25.1837 -0.6310 -0.9761

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