GENERAL INFO

Title: 000256311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4O8
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: -1591.81943790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4995 -3.2815 2.4647 7.6868

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6090 -182.9623 -176.9889 -0.6742 -7.0288 7.3173

JOB |

Energies

Energy Value Units
SCF Done: -1591.81942513 Eh
Zero-point correction 0.364799 Eh
Thermal correction to Energy 0.394225 Eh
Thermal correction to Enthalpy 0.395169 Eh
Thermal correction to Gibbs Free Energy 0.303645 Eh
Sum of electronic and zero-point Energies -1591.454626 Eh
Sum of electronic and thermal Energies -1591.425200 Eh
Sum of electronic and thermal Enthalpies -1591.424256 Eh
Sum of electronic and thermal Free Energies -1591.515780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6433 3.2758 2.0563 7.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7651 -186.5373 -175.1586 1.5755 8.2142 -1.6779

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