GENERAL INFO

Title: 000293306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O7
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: -1517.78337927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6486 -3.9379 2.5899 12.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.0201 -170.9595 -176.9842 -6.5663 12.1841 -1.6698

JOB |

Energies

Energy Value Units
SCF Done: -1517.78334213 Eh
Zero-point correction 0.384128 Eh
Thermal correction to Energy 0.411215 Eh
Thermal correction to Enthalpy 0.412159 Eh
Thermal correction to Gibbs Free Energy 0.322998 Eh
Sum of electronic and zero-point Energies -1517.399214 Eh
Sum of electronic and thermal Energies -1517.372127 Eh
Sum of electronic and thermal Enthalpies -1517.371183 Eh
Sum of electronic and thermal Free Energies -1517.460344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8505 4.0676 0.9518 12.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6464 -170.3526 -176.4730 -6.4873 -4.0915 1.0994

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