GENERAL INFO

Title: 000244650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N6O4
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: -1401.77355453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4537 -179.8610 -169.8329 0.0624 67.2695 0.0275

JOB |

Energies

Energy Value Units
SCF Done: -1401.77357002 Eh
Zero-point correction 0.378763 Eh
Thermal correction to Energy 0.406098 Eh
Thermal correction to Enthalpy 0.407043 Eh
Thermal correction to Gibbs Free Energy 0.316540 Eh
Sum of electronic and zero-point Energies -1401.394807 Eh
Sum of electronic and thermal Energies -1401.367472 Eh
Sum of electronic and thermal Enthalpies -1401.366528 Eh
Sum of electronic and thermal Free Energies -1401.457030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3371 -166.9453 -179.8616 68.6607 -0.0022 0.0017

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