GENERAL INFO

Title: 000189824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 8 O 10
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: -1805.89064788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0096 -0.3874 -4.3414 6.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4194 -223.8821 -199.1858 -12.8792 -2.9500 -2.3349

JOB |

Energies

Energy Value Units
SCF Done: -1805.89056176 Eh
Zero-point correction 0.325582 Eh
Thermal correction to Energy 0.354673 Eh
Thermal correction to Enthalpy 0.355617 Eh
Thermal correction to Gibbs Free Energy 0.263056 Eh
Sum of electronic and zero-point Energies -1805.564979 Eh
Sum of electronic and thermal Energies -1805.535889 Eh
Sum of electronic and thermal Enthalpies -1805.534945 Eh
Sum of electronic and thermal Free Energies -1805.627506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7224 -0.3368 4.6558 6.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2706 -219.3447 -199.3944 16.0351 -6.2227 3.7092

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