GENERAL INFO

Title: 000130135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 6 O 4
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: -1439.78922511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3594 0.2595 0.0485 1.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9633 -179.9182 -178.0431 10.0254 -17.7864 -2.6770

JOB |

Energies

Energy Value Units
SCF Done: -1439.78915308 Eh
Zero-point correction 0.385665 Eh
Thermal correction to Energy 0.413308 Eh
Thermal correction to Enthalpy 0.414252 Eh
Thermal correction to Gibbs Free Energy 0.323403 Eh
Sum of electronic and zero-point Energies -1439.403489 Eh
Sum of electronic and thermal Energies -1439.375845 Eh
Sum of electronic and thermal Enthalpies -1439.374901 Eh
Sum of electronic and thermal Free Energies -1439.465750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3357 0.1897 0.3094 1.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6868 -169.8903 -181.6987 14.7424 -2.7933 -0.8954

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