GENERAL INFO

Title: 000290273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N8O5
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: -1587.54340901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6427 0.2137 2.2127 7.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5105 -185.6118 -170.9765 -5.7049 8.6768 10.3026

JOB |

Energies

Energy Value Units
SCF Done: -1587.54335446 Eh
Zero-point correction 0.420045 Eh
Thermal correction to Energy 0.450628 Eh
Thermal correction to Enthalpy 0.451572 Eh
Thermal correction to Gibbs Free Energy 0.354281 Eh
Sum of electronic and zero-point Energies -1587.123309 Eh
Sum of electronic and thermal Energies -1587.092727 Eh
Sum of electronic and thermal Enthalpies -1587.091782 Eh
Sum of electronic and thermal Free Energies -1587.189074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9340 -0.4396 -0.8872 7.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3918 -180.1993 -173.7138 6.2637 -6.8722 12.1621

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