GENERAL INFO

Title: 000023117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 9
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: -1589.27002406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5426 3.9689 2.1903 5.1975

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4929 -183.2322 -193.3553 -7.4098 1.2167 -2.2812

JOB |

Energies

Energy Value Units
SCF Done: -1589.26995922 Eh
Zero-point correction 0.333377 Eh
Thermal correction to Energy 0.360865 Eh
Thermal correction to Enthalpy 0.361809 Eh
Thermal correction to Gibbs Free Energy 0.271032 Eh
Sum of electronic and zero-point Energies -1588.936582 Eh
Sum of electronic and thermal Energies -1588.909095 Eh
Sum of electronic and thermal Enthalpies -1588.908151 Eh
Sum of electronic and thermal Free Energies -1588.998927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1905 4.0072 -2.4830 5.1982

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.3158 -183.0405 -193.7649 3.7707 2.3997 1.9336

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