GENERAL INFO

Title: 000077263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 5 O 6
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: -1415.62024350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2078 1.2479 -0.6635 5.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2297 -152.0652 -190.3064 0.2050 -2.7948 -4.6167

JOB |

Energies

Energy Value Units
SCF Done: -1415.62021630 Eh
Zero-point correction 0.271810 Eh
Thermal correction to Energy 0.294730 Eh
Thermal correction to Enthalpy 0.295674 Eh
Thermal correction to Gibbs Free Energy 0.217773 Eh
Sum of electronic and zero-point Energies -1415.348407 Eh
Sum of electronic and thermal Energies -1415.325486 Eh
Sum of electronic and thermal Enthalpies -1415.324542 Eh
Sum of electronic and thermal Free Energies -1415.402444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2301 0.2898 1.2968 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3771 -171.9442 -171.1918 3.0425 -1.0431 -19.8652

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