GENERAL INFO

Title: 000253628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N6O12
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: -1765.67543209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2066 0.0006 0.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0797 -216.6026 -179.8029 -0.0007 1.4220 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1765.67543253 Eh
Zero-point correction 0.215911 Eh
Thermal correction to Energy 0.243867 Eh
Thermal correction to Enthalpy 0.244811 Eh
Thermal correction to Gibbs Free Energy 0.151927 Eh
Sum of electronic and zero-point Energies -1765.459522 Eh
Sum of electronic and thermal Energies -1765.431566 Eh
Sum of electronic and thermal Enthalpies -1765.430622 Eh
Sum of electronic and thermal Free Energies -1765.523505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2066 0.0006 0.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0715 -216.6031 -179.8111 -0.0012 1.5391 -0.0005

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