GENERAL INFO

Title: 000021376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 O 7
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: -1360.57553030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 10.3105 -0.0031 10.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8177 -156.9345 -154.5846 -0.0691 -24.0376 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1360.57553093 Eh
Zero-point correction 0.266266 Eh
Thermal correction to Energy 0.290783 Eh
Thermal correction to Enthalpy 0.291727 Eh
Thermal correction to Gibbs Free Energy 0.208098 Eh
Sum of electronic and zero-point Energies -1360.309265 Eh
Sum of electronic and thermal Energies -1360.284748 Eh
Sum of electronic and thermal Enthalpies -1360.283804 Eh
Sum of electronic and thermal Free Energies -1360.367433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 10.3104 -0.0012 10.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8215 -157.1482 -155.5810 -0.0567 -24.6156 0.0033

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