GENERAL INFO

Title: 000259738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N7O10
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: -1826.70953874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8954 10.3001 -4.8206 11.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5894 -224.3077 -214.2757 -8.8178 -7.3730 -0.9260

JOB |

Energies

Energy Value Units
SCF Done: -1826.70950437 Eh
Zero-point correction 0.318337 Eh
Thermal correction to Energy 0.348848 Eh
Thermal correction to Enthalpy 0.349793 Eh
Thermal correction to Gibbs Free Energy 0.251706 Eh
Sum of electronic and zero-point Energies -1826.391167 Eh
Sum of electronic and thermal Energies -1826.360656 Eh
Sum of electronic and thermal Enthalpies -1826.359712 Eh
Sum of electronic and thermal Free Energies -1826.457799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3576 -11.3233 -2.1416 11.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7636 -216.3072 -220.2398 1.9357 11.3855 -2.7851

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