GENERAL INFO

Title: 000141789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 6 N 8 O 16
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: -2327.70741490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 -2.5103 0.0153 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8664 -264.4369 -272.9558 -0.0167 -0.0035 -0.0112

JOB |

Energies

Energy Value Units
SCF Done: -2327.70741489 Eh
Zero-point correction 0.263387 Eh
Thermal correction to Energy 0.299592 Eh
Thermal correction to Enthalpy 0.300537 Eh
Thermal correction to Gibbs Free Energy 0.188762 Eh
Sum of electronic and zero-point Energies -2327.444028 Eh
Sum of electronic and thermal Energies -2327.407822 Eh
Sum of electronic and thermal Enthalpies -2327.406878 Eh
Sum of electronic and thermal Free Energies -2327.518653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -2.5103 0.0027 2.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8664 -264.3792 -272.9554 -0.0072 -0.0176 -0.0488

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